1-[3-(aminomethyl)phenyl]-3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methylurea

• ChemBase编号: 430319
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: C(=O)(N(CC1(CO)CCC1)C)Nc1cc(CN)ccc1
• Canonical SMILES: OCC1(CCC1)CN(C(=O)Nc1cccc(c1)CN)C
• InChI: InChI=1S/C15H23N3O2/c1-18(10-15(11-19)6-3-7-15)14(20)17-13-5-2-4-12(8-13)9-16/h2,4-5,8,19H,3,6-7,9-11,16H2,1H3,(H,17,20)
• InChIKey: FPJGVJNKJWEYOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(aminomethyl)phenyl]-3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methylurea
• IUPAC传统名: 1-[3-(aminomethyl)phenyl]-3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methylurea
• 别名: N'-[3-(aminomethyl)phenyl]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.35165
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.1583567
• LogD (pH = 7.4): -0.9257795
• Log P: 0.77290684
• 摩尔折射率: 80.5803 cm^3
• 极化性: 30.646156 Å^3
• 极化表面积: 78.59 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: 3
• 质子供体: 3
• Log P: 0.15
• LOG S: -2.66
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5