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

• ChemBase编号: 317207
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c([nH]c2c1cccc2)COCC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-13-16(15-6-7-21-8-14(15)9-22-13)10-23-20(26)12-27-11-19-24-17-4-2-3-5-18(17)25-19/h2-5,9,21H,6-8,10-12H2,1H3,(H,23,26)(H,24,25)
• InChIKey: FMVBVNGQKNYRCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.18771
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7608404
• LogD (pH = 7.4): -1.1580867
• Log P: 0.33957213
• 摩尔折射率: 102.2709 cm^3
• 极化性: 40.604057 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.62
• LOG S: -1.09
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6