4-chloro-N-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 467498
• 分子式: C16H18ClFN2O2
• 平均质量: 324.7777232
• 单一同位素质量: 324.10408373
• SMILES: c1(C(=O)N(Cc2cc(F)ccc2)C(COC)C)cc(c[nH]1)Cl
• Canonical SMILES: COCC(N(C(=O)c1[nH]cc(c1)Cl)Cc1cccc(c1)F)C
• InChI: InChI=1S/C16H18ClFN2O2/c1-11(10-22-2)20(9-12-4-3-5-14(18)6-12)16(21)15-7-13(17)8-19-15/h3-8,11,19H,9-10H2,1-2H3
• InChIKey: QTUFXRSPKFWPTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-chloro-N-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-1H-pyrrole-2-carboxamide
• 别名: 4-chloro-N-(3-fluorobenzyl)-N-(2-methoxy-1-methylethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.108729
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1119425
• LogD (pH = 7.4): 3.1119347
• Log P: 3.1119428
• 摩尔折射率: 84.6622 cm^3
• 极化性: 31.962933 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: 1.59
• LOG S: -2.93
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6