2-chloro-4-{[(cyclopropylmethyl)(2-methoxyethyl)carbamoyl]amino}benzamide

• ChemBase编号: 771402
• 分子式: C15H20ClN3O3
• 平均质量: 325.7906
• 单一同位素质量: 325.1193192
• SMILES: C(=O)(N(CC1CC1)CCOC)Nc1cc(c(C(=O)N)cc1)Cl
• Canonical SMILES: COCCN(C(=O)Nc1ccc(c(c1)Cl)C(=O)N)CC1CC1
• InChI: InChI=1S/C15H20ClN3O3/c1-22-7-6-19(9-10-2-3-10)15(21)18-11-4-5-12(14(17)20)13(16)8-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,17,20)(H,18,21)
• InChIKey: BNQFNWSDQANVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[(cyclopropylmethyl)(2-methoxyethyl)carbamoyl]amino}benzamide
• IUPAC传统名: 2-chloro-4-{[cyclopropylmethyl(2-methoxyethyl)carbamoyl]amino}benzamide
• 别名: 2-chloro-4-({[(cyclopropylmethyl)(2-methoxyethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 12.487639
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5130492
• LogD (pH = 7.4): 1.5130479
• Log P: 1.5130495
• 摩尔折射率: 86.2598 cm^3
• 极化性: 32.15271 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.82
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7