cyclopentyl 4-({methyl[(2-methylpyridin-4-yl)methyl]carbamoyl}amino)benzoate

• ChemBase编号: 491703
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N(Cc1cc(ncc1)C)C)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: O=C(N(Cc1ccnc(c1)C)C)Nc1ccc(cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C21H25N3O3/c1-15-13-16(11-12-22-15)14-24(2)21(26)23-18-9-7-17(8-10-18)20(25)27-19-5-3-4-6-19/h7-13,19H,3-6,14H2,1-2H3,(H,23,26)
• InChIKey: LWGTUSNCXQCMFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-({methyl[(2-methylpyridin-4-yl)methyl]carbamoyl}amino)benzoate
• IUPAC传统名: cyclopentyl 4-({methyl[(2-methylpyridin-4-yl)methyl]carbamoyl}amino)benzoate
• 别名: cyclopentyl 4-[({methyl[(2-methylpyridin-4-yl)methyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.640064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9200253
• LogD (pH = 7.4): 3.3124142
• Log P: 3.3211124
• 摩尔折射率: 104.8768 cm^3
• 极化性: 39.700253 Å^3
• 极化表面积: 71.53 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: 2.95
• LOG S: -3.1
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6