N-(2-methoxyethyl)-4-({[1-(3-methylphenyl)cyclopropyl]carbamoyl}amino)benzamide

• ChemBase编号: 748404
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(NC(=O)Nc2ccc(C(=O)NCCOC)cc2)(CC1)c1cc(ccc1)C
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)NC1(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H25N3O3/c1-15-4-3-5-17(14-15)21(10-11-21)24-20(26)23-18-8-6-16(7-9-18)19(25)22-12-13-27-2/h3-9,14H,10-13H2,1-2H3,(H,22,25)(H2,23,24,26)
• InChIKey: YZEVODRHWYGWQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-({[1-(3-methylphenyl)cyclopropyl]carbamoyl}amino)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-4-({[1-(3-methylphenyl)cyclopropyl]carbamoyl}amino)benzamide
• 别名: N-(2-methoxyethyl)-4-[({[1-(3-methylphenyl)cyclopropyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.914667
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.755655
• LogD (pH = 7.4): 2.755654
• Log P: 2.7556553
• 摩尔折射率: 106.2676 cm^3
• 极化性: 39.70266 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: 2.64
• LOG S: -4.13
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7