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

• ChemBase编号: 841989
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: c1(C(=O)N(CC2OCCC2)CCOc2ccccc2)cc(c[nH]1)Cl
• Canonical SMILES: Clc1c[nH]c(c1)C(=O)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C18H21ClN2O3/c19-14-11-17(20-12-14)18(22)21(13-16-7-4-9-23-16)8-10-24-15-5-2-1-3-6-15/h1-3,5-6,11-12,16,20H,4,7-10,13H2
• InChIKey: PCSLXAXIGARPSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.118473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9378066
• LogD (pH = 7.4): 2.9377987
• Log P: 2.9378068
• 摩尔折射率: 93.1778 cm^3
• 极化性: 35.90439 Å^3
• 极化表面积: 54.56 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: 1
• Log P: 1.32
• LOG S: -2.87
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 7