1-[4-(3-acetylphenyl)phenyl]-3-[2-(dimethylamino)ethyl]-3-methylurea

• ChemBase编号: 460876
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(Nc1ccc(c2cc(C(=O)C)ccc2)cc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)Nc1ccc(cc1)c1cccc(c1)C(=O)C)C)C
• InChI: InChI=1S/C20H25N3O2/c1-15(24)17-6-5-7-18(14-17)16-8-10-19(11-9-16)21-20(25)23(4)13-12-22(2)3/h5-11,14H,12-13H2,1-4H3,(H,21,25)
• InChIKey: MUSVPKNTLPLJAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-acetylphenyl)phenyl]-3-[2-(dimethylamino)ethyl]-3-methylurea
• IUPAC传统名: 1-[4-(3-acetylphenyl)phenyl]-3-[2-(dimethylamino)ethyl]-3-methylurea
• 别名: N'-(3'-acetylbiphenyl-4-yl)-N-[2-(dimethylamino)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.396468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3052268
• LogD (pH = 7.4): 1.4503027
• Log P: 2.5482802
• 摩尔折射率: 102.9492 cm^3
• 极化性: 39.944756 Å^3
• 极化表面积: 52.65 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: 2.64
• LOG S: -3.93
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6