N-(cyclobutylmethyl)-1-cyclopropyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 542332
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: c1(n(C2CC2)ccc1)C(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: O=C(c1cccn1C1CC1)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C18H26N2O2/c21-18(17-7-2-10-20(17)15-8-9-15)19(12-14-4-1-5-14)13-16-6-3-11-22-16/h2,7,10,14-16H,1,3-6,8-9,11-13H2
• InChIKey: PVJQDSMLEYDIND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-1-cyclopropyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-1-cyclopropyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide
• 别名: N-(cyclobutylmethyl)-1-cyclopropyl-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6040988
• LogD (pH = 7.4): 2.604099
• Log P: 2.604099
• 摩尔折射率: 86.4717 cm^3
• 极化性: 33.23908 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.08
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 6