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

• ChemBase编号: 521528
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N(CC1CN(CC1)C)CC)Nc1cc(c2cc(OC)ccc2)ccc1
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)c1cccc(c1)OC)CC1CCN(C1)C
• InChI: InChI=1S/C22H29N3O2/c1-4-25(16-17-11-12-24(2)15-17)22(26)23-20-9-5-7-18(13-20)19-8-6-10-21(14-19)27-3/h5-10,13-14,17H,4,11-12,15-16H2,1-3H3,(H,23,26)
• InChIKey: GESJPBMIDNSTLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.278635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10381168
• LogD (pH = 7.4): 1.7379737
• Log P: 3.2555199
• 摩尔折射率: 111.3084 cm^3
• 极化性: 43.5303 Å^3
• 极化表面积: 44.81 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: 3.47
• LOG S: -4.84
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6