3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(pyrimidin-4-ylmethyl)propanamide

• ChemBase编号: 524389
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: C(=O)(CC(c1cc(Cl)ccc1)c1cc(O)ccc1)N(Cc1ncncc1)C
• Canonical SMILES: Oc1cccc(c1)C(c1cccc(c1)Cl)CC(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C21H20ClN3O2/c1-25(13-18-8-9-23-14-24-18)21(27)12-20(15-4-2-6-17(22)10-15)16-5-3-7-19(26)11-16/h2-11,14,20,26H,12-13H2,1H3
• InChIKey: PDZCMLMIIOEKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(pyrimidin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(pyrimidin-4-ylmethyl)propanamide
• 别名: 3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(4-pyrimidinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.43871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2996366
• LogD (pH = 7.4): 3.2957778
• Log P: 3.2997093
• 摩尔折射率: 105.7662 cm^3
• 极化性: 40.60412 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.07
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6