methyl 3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)-4-methylbenzoate

• ChemBase编号: 833780
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)Nc1cc(C(=O)OC)ccc1C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N(C1CC1)Cc1nccn1C)C
• InChI: InChI=1S/C18H22N4O3/c1-12-4-5-13(17(23)25-3)10-15(12)20-18(24)22(14-6-7-14)11-16-19-8-9-21(16)2/h4-5,8-10,14H,6-7,11H2,1-3H3,(H,20,24)
• InChIKey: HVUQWMHRPMECFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1011715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6620822
• LogD (pH = 7.4): 2.1924524
• Log P: 2.2100713
• 摩尔折射率: 95.4599 cm^3
• 极化性: 35.518593 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.35
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6