4-chloro-N-methyl-3-[({[1-(phenoxymethyl)cyclopropyl]methyl}carbamoyl)amino]benzamide

• ChemBase编号: 586431
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: C1(CC1)(CNC(=O)Nc1cc(C(=O)NC)ccc1Cl)COc1ccccc1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NCC1(CC1)COc1ccccc1)Cl
• InChI: InChI=1S/C20H22ClN3O3/c1-22-18(25)14-7-8-16(21)17(11-14)24-19(26)23-12-20(9-10-20)13-27-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,22,25)(H2,23,24,26)
• InChIKey: RBCKYKTUGTTYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-methyl-3-[({[1-(phenoxymethyl)cyclopropyl]methyl}carbamoyl)amino]benzamide
• IUPAC传统名: 4-chloro-N-methyl-3-[({[1-(phenoxymethyl)cyclopropyl]methyl}carbamoyl)amino]benzamide
• 别名: 4-chloro-N-methyl-3-{[({[1-(phenoxymethyl)cyclopropyl]methyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 12.030523
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.991406
• LogD (pH = 7.4): 2.9913967
• Log P: 2.9914064
• 摩尔折射率: 105.649 cm^3
• 极化性: 39.837387 Å^3
• 极化表面积: 79.46 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: 3
• Log P: 3.25
• LOG S: -4.8
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7