1-methyl-5-phenyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 702958
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1(c(ccc1c1ccccc1)C(=O)NCCN1CCCC1)C
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)NCCN1CCCC1
• InChI: InChI=1S/C18H23N3O/c1-20-16(15-7-3-2-4-8-15)9-10-17(20)18(22)19-11-14-21-12-5-6-13-21/h2-4,7-10H,5-6,11-14H2,1H3,(H,19,22)
• InChIKey: PSBAKEASWOFWPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-phenyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-methyl-5-phenyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrrole-2-carboxamide
• 别名: 1-methyl-5-phenyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.776445
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4940172
• LogD (pH = 7.4): 1.274753
• Log P: 2.2627919
• 摩尔折射率: 90.1399 cm^3
• 极化性: 35.457245 Å^3
• 极化表面积: 37.27 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: 1
• Log P: 2.83
• LOG S: -3.79
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5