5-acetyl-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 589213
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H23N3O2/c1-12-17(13(2)21-18(12)14(3)23)19(24)20-9-11-22-10-8-15-6-4-5-7-16(15)22/h4-7,21H,8-11H2,1-3H3,(H,20,24)
• InChIKey: IUEBFHDNYKEWTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.516648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2604094
• LogD (pH = 7.4): 2.267609
• Log P: 2.267731
• 摩尔折射率: 97.0903 cm^3
• 极化性: 35.43455 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.85
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5