1-[4-(3-acetylphenyl)phenyl]-3-methyl-3-(1-methylpyrrolidin-3-yl)urea

• ChemBase编号: 477044
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N(C1CN(CC1)C)C)Nc1ccc(c2cc(C(=O)C)ccc2)cc1
• Canonical SMILES: CN1CCC(C1)N(C(=O)Nc1ccc(cc1)c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C21H25N3O2/c1-15(25)17-5-4-6-18(13-17)16-7-9-19(10-8-16)22-21(26)24(3)20-11-12-23(2)14-20/h4-10,13,20H,11-12,14H2,1-3H3,(H,22,26)
• InChIKey: VLEDBACPIFDNND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-acetylphenyl)phenyl]-3-methyl-3-(1-methylpyrrolidin-3-yl)urea
• IUPAC传统名: 1-[4-(3-acetylphenyl)phenyl]-3-methyl-3-(1-methylpyrrolidin-3-yl)urea
• 别名: N'-(3'-acetylbiphenyl-4-yl)-N-methyl-N-(1-methylpyrrolidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.372448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25084537
• LogD (pH = 7.4): 1.5187659
• Log P: 2.4964821
• 摩尔折射率: 105.5158 cm^3
• 极化性: 41.053024 Å^3
• 极化表面积: 52.65 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: 2.7
• LOG S: -4.07
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4