N-{[1-(phenoxymethyl)cyclopropyl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 500251
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: C1(CC1)(CNC(=O)c1[nH]ccc1)COc1ccccc1
• Canonical SMILES: O=C(c1ccc[nH]1)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C16H18N2O2/c19-15(14-7-4-10-17-14)18-11-16(8-9-16)12-20-13-5-2-1-3-6-13/h1-7,10,17H,8-9,11-12H2,(H,18,19)
• InChIKey: RGUZXMNCZAWKJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(phenoxymethyl)cyclopropyl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{[1-(phenoxymethyl)cyclopropyl]methyl}-1H-pyrrole-2-carboxamide
• 别名: N-{[1-(phenoxymethyl)cyclopropyl]methyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.797429
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2594059
• LogD (pH = 7.4): 2.2594059
• Log P: 2.259406
• 摩尔折射率: 77.0441 cm^3
• 极化性: 29.62217 Å^3
• 极化表面积: 54.12 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: 2
• Log P: 2.77
• LOG S: -3.54
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 6