methyl 1-(cyclopropylmethyl)-2-oxo-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 589503
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(=O)n(c2c(n1CCCn1nnnc1)cc(C(=O)OC)cc2)CC1CC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(CCCn1cnnn1)c(=O)n2CC1CC1
• InChI: InChI=1S/C17H20N6O3/c1-26-16(24)13-5-6-14-15(9-13)22(8-2-7-21-11-18-19-20-21)17(25)23(14)10-12-3-4-12/h5-6,9,11-12H,2-4,7-8,10H2,1H3
• InChIKey: ZMIGENIZICSYRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(cyclopropylmethyl)-2-oxo-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-(cyclopropylmethyl)-2-oxo-3-[3-(1,2,3,4-tetrazol-1-yl)propyl]-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-(cyclopropylmethyl)-2-oxo-3-[3-(1H-tetrazol-1-yl)propyl]-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2606088
• LogD (pH = 7.4): 1.2606089
• Log P: 1.2606089
• 摩尔折射率: 106.6249 cm^3
• 极化性: 35.091736 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.63
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 8