3-chloro-N-cyclopropyl-N-({4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propoxy]phenyl}methyl)benzamide

• ChemBase编号: 654318
• 分子式: C28H25ClN2O4
• 平均质量: 488.9621
• 单一同位素质量: 488.15028497
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCOc1ccc(CN(C(=O)c2cc(Cl)ccc2)C2CC2)cc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N(C1CC1)Cc1ccc(cc1)OCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C28H25ClN2O4/c29-21-6-3-5-20(17-21)26(32)31(22-11-12-22)18-19-9-13-23(14-10-19)35-16-4-15-30-27(33)24-7-1-2-8-25(24)28(30)34/h1-3,5-10,13-14,17,22H,4,11-12,15-16,18H2
• InChIKey: VVXAZXJENSZBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopropyl-N-({4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propoxy]phenyl}methyl)benzamide
• IUPAC传统名: 3-chloro-N-cyclopropyl-N-({4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl}methyl)benzamide
• 别名: 3-chloro-N-cyclopropyl-N-{4-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.713183
• LogD (pH = 7.4): 4.7131834
• Log P: 4.7131834
• 摩尔折射率: 135.1295 cm^3
• 极化性: 50.864487 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.45
• LOG S: -6.83
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 9