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

• ChemBase编号: 637529
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(c2c(sc1)CCCC2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H23N3OS/c1-12-16(14-6-7-20-8-13(14)9-21-12)10-22-19(23)17-11-24-18-5-3-2-4-15(17)18/h9,11,20H,2-8,10H2,1H3,(H,22,23)
• InChIKey: PMRDFGUOMBFWHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.079619
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.37973723
• LogD (pH = 7.4): 1.1525053
• Log P: 2.649106
• 摩尔折射率: 98.164 cm^3
• 极化性: 36.834797 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -2.58
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3