1-[3-(3-methoxyphenyl)phenyl]-3-methyl-3-(1-methylpyrrolidin-3-yl)urea

• ChemBase编号: 611158
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N(C1CN(CC1)C)C)Nc1cc(c2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)N(C1CCN(C1)C)C
• InChI: InChI=1S/C20H25N3O2/c1-22-11-10-18(14-22)23(2)20(24)21-17-8-4-6-15(12-17)16-7-5-9-19(13-16)25-3/h4-9,12-13,18H,10-11,14H2,1-3H3,(H,21,24)
• InChIKey: SGIXMXHXJBMHPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenyl)phenyl]-3-methyl-3-(1-methylpyrrolidin-3-yl)urea
• IUPAC传统名: 1-[3-(3-methoxyphenyl)phenyl]-3-methyl-3-(1-methylpyrrolidin-3-yl)urea
• 别名: N'-(3'-methoxybiphenyl-3-yl)-N-methyl-N-(1-methylpyrrolidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.271049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.035913207
• LogD (pH = 7.4): 1.8056986
• Log P: 2.7811632
• 摩尔折射率: 101.5762 cm^3
• 极化性: 39.838566 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.99
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4