N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 788717
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)Cn1c(nnn1)CN1CCCC1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H24N8O2/c1-23-14-6-5-13(9-15(14)24(2)18(23)28)10-19-17(27)12-26-16(20-21-22-26)11-25-7-3-4-8-25/h5-6,9H,3-4,7-8,10-12H2,1-2H3,(H,19,27)
• InChIKey: QKILTPVOYFZZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.732828
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2416561
• LogD (pH = 7.4): -0.3816842
• Log P: -0.3455754
• 摩尔折射率: 116.53 cm^3
• 极化性: 38.897167 Å^3
• 极化表面积: 99.49 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: 7
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.73
• 极化表面积: 102.87 Å^2
• 可自由旋转的化学键: 6