3-[1-(methoxymethyl)cyclopropyl]-1-[4-(2-methoxyphenyl)phenyl]-3-methylurea

• ChemBase编号: 821737
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(N(C1(CC1)COC)C)Nc1ccc(c2c(OC)cccc2)cc1
• Canonical SMILES: COCC1(CC1)N(C(=O)Nc1ccc(cc1)c1ccccc1OC)C
• InChI: InChI=1S/C20H24N2O3/c1-22(20(12-13-20)14-24-2)19(23)21-16-10-8-15(9-11-16)17-6-4-5-7-18(17)25-3/h4-11H,12-14H2,1-3H3,(H,21,23)
• InChIKey: BIPSCLDDCFXYQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(methoxymethyl)cyclopropyl]-1-[4-(2-methoxyphenyl)phenyl]-3-methylurea
• IUPAC传统名: 3-[1-(methoxymethyl)cyclopropyl]-1-[4-(2-methoxyphenyl)phenyl]-3-methylurea
• 别名: N'-(2'-methoxybiphenyl-4-yl)-N-[1-(methoxymethyl)cyclopropyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.239207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1566746
• LogD (pH = 7.4): 3.156674
• Log P: 3.1566746
• 摩尔折射率: 99.1348 cm^3
• 极化性: 38.98589 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.0
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6