N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 374024
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(OCC)ccc2)c(cc([nH]1)C)C
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)c1[nH]c(cc1C)C)C1CC1
• InChI: InChI=1S/C19H24N2O2/c1-4-23-17-7-5-6-15(11-17)12-21(16-8-9-16)19(22)18-13(2)10-14(3)20-18/h5-7,10-11,16,20H,4,8-9,12H2,1-3H3
• InChIKey: DWJZWYNOWSNZBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• 别名: N-cyclopropyl-N-(3-ethoxybenzyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.064794
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3732805
• LogD (pH = 7.4): 3.3732805
• Log P: 3.3732805
• 摩尔折射率: 92.7926 cm^3
• 极化性: 34.986404 Å^3
• 极化表面积: 45.33 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: 1
• Log P: 3.61
• LOG S: -4.56
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6