3-chloro-N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1H-indole-2-carboxamide

• ChemBase编号: 411734
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1([nH]c2c(c1Cl)cccc2)C(=O)NCCC1N(C(=O)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)c2[nH]c3c(c2Cl)cccc3)CCC1=O)C
• InChI: InChI=1S/C19H25ClN4O2/c1-23(2)11-12-24-13(7-8-16(24)25)9-10-21-19(26)18-17(20)14-5-3-4-6-15(14)22-18/h3-6,13,22H,7-12H2,1-2H3,(H,21,26)
• InChIKey: ZPUYXUASGIJOOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 3-chloro-N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1H-indole-2-carboxamide
• 别名: 3-chloro-N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.3220005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5730209
• LogD (pH = 7.4): 0.18231684
• Log P: 1.2812831
• 摩尔折射率: 103.5422 cm^3
• 极化性: 40.693756 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.46
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 7