N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 485410
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H23N5O2/c1-13-16(15-6-8-21-10-14(15)11-22-13)12-23-19(26)7-9-25-18-5-3-2-4-17(18)24-20(25)27/h2-5,11,21H,6-10,12H2,1H3,(H,23,26)(H,24,27)
• InChIKey: RZYMCVOQCZBPJP-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]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.911038
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4703035
• LogD (pH = 7.4): -0.93806654
• Log P: 0.5585464
• 摩尔折射率: 104.2184 cm^3
• 极化性: 39.036205 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.16
• LOG S: -1.74
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 5