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

• ChemBase编号: 366404
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H22N4O2/c1-12-17(16-5-6-21-9-14(16)10-22-12)11-23-20(25)19-8-13-7-15(26-2)3-4-18(13)24-19/h3-4,7-8,10,21,24H,5-6,9,11H2,1-2H3,(H,23,25)
• InChIKey: DJOVPCXTJCNOJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.688032
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8837805
• LogD (pH = 7.4): -0.35153955
• Log P: 1.1450622
• 摩尔折射率: 101.0651 cm^3
• 极化性: 39.42853 Å^3
• 极化表面积: 79.04 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: 4
• 质子供体: 3
• Log P: 1.96
• LOG S: -2.13
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4