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

• ChemBase编号: 338605
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c1(sc2c(c1)cccc2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cc2c(s1)cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H19N3OS/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/h2-5,8,10,20H,6-7,9,11H2,1H3,(H,22,23)
• InChIKey: MJJUXSJMFJHPMD-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]-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-benzothiophene-2-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-benzothiophene-2-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 3.19
• LOG S: -3.08
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): -0.7364082
• LogD (pH = 7.4): 0.7958344
• Log P: 2.2924347
• 摩尔折射率: 96.7621 cm^3
• 极化性: 37.887306 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
• Acid pKa: 14.7872925
• 质子受体: 3
• 质子供体: 2