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

• ChemBase编号: 694950
• 分子式: C15H21ClN2O2
• 平均质量: 296.79244
• 单一同位素质量: 296.1291556
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCC2)cc(c[nH]1)Cl
• Canonical SMILES: Clc1c[nH]c(c1)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C15H21ClN2O2/c16-12-7-14(17-8-12)15(19)18(9-11-3-1-4-11)10-13-5-2-6-20-13/h7-8,11,13,17H,1-6,9-10H2
• InChIKey: SFAXPCBFONKMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-chloro-N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
• 别名: 4-chloro-N-(cyclobutylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.121439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.518903
• LogD (pH = 7.4): 2.5188951
• Log P: 2.518903
• 摩尔折射率: 79.1686 cm^3
• 极化性: 30.436592 Å^3
• 极化表面积: 45.33 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: 0.86
• LOG S: -2.1
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5