3-({1-[2-(3-chloro-4-hydroxyphenyl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 655713
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H21ClN2O3/c21-17-10-14(4-5-18(17)24)11-19(25)23-7-6-15(12-23)8-13-2-1-3-16(9-13)20(22)26/h1-5,9-10,15,24H,6-8,11-12H2,(H2,22,26)
• InChIKey: SIQZRZJABCFKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(3-chloro-4-hydroxyphenyl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[2-(3-chloro-4-hydroxyphenyl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(3-chloro-4-hydroxyphenyl)acetyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.750078
• LogD (pH = 7.4): 2.640971
• Log P: 2.7516663
• 摩尔折射率: 101.5539 cm^3
• 极化性: 38.627476 Å^3
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.26
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 5