methyl 3-(cyclobutylmethoxy)-5-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}benzoate

• ChemBase编号: 607710
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C20H25N3O4/c1-13-10-21-18(22-13)11-23(2)19(24)15-7-16(20(25)26-3)9-17(8-15)27-12-14-5-4-6-14/h7-10,14H,4-6,11-12H2,1-3H3,(H,21,22)
• InChIKey: RAGOVYVUTYQXJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5244231
• LogD (pH = 7.4): 2.133525
• Log P: 2.1527295
• 摩尔折射率: 101.4472 cm^3
• 极化性: 38.62062 Å^3
• 极化表面积: 84.52 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: 1
• Log P: 2.7
• LOG S: -4.21
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 8