methyl 3-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 604082
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CCOC)Cc1n(C2CC2)ccn1
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)Cc1nccn1C1CC1)C(=O)OC
• InChI: InChI=1S/C19H22N4O4/c1-26-10-9-22-15-6-3-13(18(24)27-2)11-16(15)23(19(22)25)12-17-20-7-8-21(17)14-4-5-14/h3,6-8,11,14H,4-5,9-10,12H2,1-2H3
• InChIKey: SCZWNDXOHMNKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 3-[(1-cyclopropylimidazol-2-yl)methyl]-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 3-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6131093
• LogD (pH = 7.4): 1.4313124
• Log P: 1.5603198
• 摩尔折射率: 98.2977 cm^3
• 极化性: 37.416225 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.36
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 8