3-chloro-N-cyclopropyl-N-({4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 531793
• 分子式: C23H23ClN2O4
• 平均质量: 426.89272
• 单一同位素质量: 426.13463491
• SMILES: N1(C(=O)CCC1=O)CCOc1ccc(CN(C(=O)c2cc(Cl)ccc2)C2CC2)cc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N(C1CC1)Cc1ccc(cc1)OCCN1C(=O)CCC1=O
• InChI: InChI=1S/C23H23ClN2O4/c24-18-3-1-2-17(14-18)23(29)26(19-6-7-19)15-16-4-8-20(9-5-16)30-13-12-25-21(27)10-11-22(25)28/h1-5,8-9,14,19H,6-7,10-13,15H2
• InChIKey: PPFGUOFATWRJKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopropyl-N-({4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: 3-chloro-N-cyclopropyl-N-({4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl}methyl)benzamide
• 别名: 3-chloro-N-cyclopropyl-N-{4-[2-(2,5-dioxo-1-pyrrolidinyl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9663289
• LogD (pH = 7.4): 2.9663289
• Log P: 2.9663289
• 摩尔折射率: 113.2307 cm^3
• 极化性: 43.57021 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -5.13
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8