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

• ChemBase编号: 646546
• 分子式: C23H20ClN3O4S
• 平均质量: 469.9406
• 单一同位素质量: 469.08630482
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4cc5c(OCO5)cc4)c(nc3)C)CC2)c(ccs1)Cl
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C23H20ClN3O4S/c1-13-17(10-26-22(28)14-2-3-19-20(8-14)31-12-30-19)16-4-6-27(11-15(16)9-25-13)23(29)21-18(24)5-7-32-21/h2-3,5,7-9H,4,6,10-12H2,1H3,(H,26,28)
• InChIKey: CFVFNLFQAJKEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-chlorothiophene-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-(3-chlorothiophene-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({7-[(3-chloro-2-thienyl)carbonyl]-3-methyl-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): 2.7174523
• LogD (pH = 7.4): 2.8855736
• Log P: 2.8882465
• 摩尔折射率: 121.3359 cm^3
• 极化性: 45.806915 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: 3.03
• LOG S: -5.88
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4