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

• ChemBase编号: 511547
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H23N3OS/c1-12-16(15-6-7-20-9-14(15)10-21-12)11-22-19(23)18-8-13-4-2-3-5-17(13)24-18/h8,10,20H,2-7,9,11H2,1H3,(H,22,23)
• InChIKey: DPGYPYXANGGTQQ-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-2-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-2-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.819998
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24729742
• LogD (pH = 7.4): 1.2849452
• Log P: 2.7815454
• 摩尔折射率: 97.9481 cm^3
• 极化性: 36.840717 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: 2.63
• LOG S: -2.64
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3