N-{[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 317359
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4cc5c(OCO5)cc4)c(nc3)C)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCc1c(C)ncc2c1CCN(C2)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C27H27N3O4S/c1-16-21(12-29-26(31)17-6-7-23-24(10-17)34-15-33-23)19-8-9-30(13-18(19)11-28-16)27(32)22-14-35-25-5-3-2-4-20(22)25/h6-7,10-11,14H,2-5,8-9,12-13,15H2,1H3,(H,29,31)
• InChIKey: RDYDGGJHJWBDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.52445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.565661
• LogD (pH = 7.4): 3.7337832
• Log P: 3.7364562
• 摩尔折射率: 134.1673 cm^3
• 极化性: 50.314514 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -6.69
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4