1-[3-(aminomethyl)phenyl]-3-{1-[(2-methylphenyl)methyl]cyclopropyl}urea

• ChemBase编号: 579232
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C1(NC(=O)Nc2cc(CN)ccc2)(CC1)Cc1c(C)cccc1
• Canonical SMILES: NCc1cccc(c1)NC(=O)NC1(CC1)Cc1ccccc1C
• InChI: InChI=1S/C19H23N3O/c1-14-5-2-3-7-16(14)12-19(9-10-19)22-18(23)21-17-8-4-6-15(11-17)13-20/h2-8,11H,9-10,12-13,20H2,1H3,(H2,21,22,23)
• InChIKey: LLDJCSYIVZGADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(aminomethyl)phenyl]-3-{1-[(2-methylphenyl)methyl]cyclopropyl}urea
• IUPAC传统名: 1-[3-(aminomethyl)phenyl]-3-{1-[(2-methylphenyl)methyl]cyclopropyl}urea
• 别名: N-[3-(aminomethyl)phenyl]-N'-[1-(2-methylbenzyl)cyclopropyl]urea

理论计算性质

JChem

• Acid pKa: 13.453651
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.21142387
• LogD (pH = 7.4): 1.4438037
• Log P: 3.142744
• 摩尔折射率: 94.4774 cm^3
• 极化性: 35.876934 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.89
• LOG S: -3.92
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5