3-({[3-(2-methoxyphenyl)phenyl]carbamoyl}(methyl)amino)-N-methylbutanamide

• ChemBase编号: 838440
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N(C(CC(=O)NC)C)C)Nc1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: CNC(=O)CC(N(C(=O)Nc1cccc(c1)c1ccccc1OC)C)C
• InChI: InChI=1S/C20H25N3O3/c1-14(12-19(24)21-2)23(3)20(25)22-16-9-7-8-15(13-16)17-10-5-6-11-18(17)26-4/h5-11,13-14H,12H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: IJJITLOSMOOVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(2-methoxyphenyl)phenyl]carbamoyl}(methyl)amino)-N-methylbutanamide
• IUPAC传统名: 3-({[3-(2-methoxyphenyl)phenyl]carbamoyl}(methyl)amino)-N-methylbutanamide
• 别名: 3-[{[(2'-methoxybiphenyl-3-yl)amino]carbonyl}(methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.257861
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3626213
• LogD (pH = 7.4): 2.3626208
• Log P: 2.3626213
• 摩尔折射率: 102.9122 cm^3
• 极化性: 40.225567 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.79
• LOG S: -3.32
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6