3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-[3-(3-methylphenyl)phenyl]urea

• ChemBase编号: 615257
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(Nc1cc(c2cc(ccc2)C)ccc1)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H29N3O2/c1-17-5-3-6-19(13-17)20-7-4-8-21(14-20)24-22(26)23-15-18-9-10-25(16-18)11-12-27-2/h3-8,13-14,18H,9-12,15-16H2,1-2H3,(H2,23,24,26)
• InChIKey: ZJYSWCYQHWSYMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-[3-(3-methylphenyl)phenyl]urea
• IUPAC传统名: 3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-[3-(3-methylphenyl)phenyl]urea
• 别名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N'-(3'-methylbiphenyl-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.439145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14549734
• LogD (pH = 7.4): 1.7782189
• Log P: 3.2991529
• 摩尔折射率: 111.2846 cm^3
• 极化性: 43.466526 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.87
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7