N-methyl-2-{3-[({1-[(3-methylphenyl)methyl]cyclopropyl}carbamoyl)amino]phenyl}acetamide

• ChemBase编号: 413445
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C1(NC(=O)Nc2cc(CC(=O)NC)ccc2)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)NC1(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H25N3O2/c1-15-5-3-7-17(11-15)14-21(9-10-21)24-20(26)23-18-8-4-6-16(12-18)13-19(25)22-2/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,22,25)(H2,23,24,26)
• InChIKey: ZZLPKYKIHHEXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-[({1-[(3-methylphenyl)methyl]cyclopropyl}carbamoyl)amino]phenyl}acetamide
• IUPAC传统名: N-methyl-2-{3-[({1-[(3-methylphenyl)methyl]cyclopropyl}carbamoyl)amino]phenyl}acetamide
• 别名: N-methyl-2-{3-[({[1-(3-methylbenzyl)cyclopropyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.4618845
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.0714574
• LogD (pH = 7.4): 3.0714571
• Log P: 3.0714574
• 摩尔折射率: 104.0305 cm^3
• 极化性: 39.226246 Å^3
• 极化表面积: 70.23 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: 2
• 质子供体: 3
• Log P: 2.34
• LOG S: -3.76
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6