2-(3-chloro-4-hydroxyphenyl)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 568570
• 分子式: C19H20ClNO3
• 平均质量: 345.82
• 单一同位素质量: 345.11317119
• SMILES: N(C(=O)Cc1cc(c(cc1)O)Cl)(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)Cc1ccc(c(c1)Cl)O)C1CC1
• InChI: InChI=1S/C19H20ClNO3/c1-24-18-5-3-2-4-14(18)12-21(15-7-8-15)19(23)11-13-6-9-17(22)16(20)10-13/h2-6,9-10,15,22H,7-8,11-12H2,1H3
• InChIKey: NGKZHZKYHATJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-cyclopropyl-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5826619
• LogD (pH = 7.4): 3.473554
• Log P: 3.5842493
• 摩尔折射率: 94.0539 cm^3
• 极化性: 36.4572 Å^3
• 极化表面积: 49.77 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: 2.94
• LOG S: -3.65
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6