5-acetyl-N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 502512
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCC1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOC1)CNC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C20H23FN2O3/c1-12-17(13(2)23-18(12)14(3)24)19(25)22-10-20(8-9-26-11-20)15-4-6-16(21)7-5-15/h4-7,23H,8-11H2,1-3H3,(H,22,25)
• InChIKey: YYJLGKWOYKGDNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-{[3-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.517237
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1057096
• LogD (pH = 7.4): 2.105681
• Log P: 2.10571
• 摩尔折射率: 98.5111 cm^3
• 极化性: 36.598843 Å^3
• 极化表面积: 71.19 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: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.99
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 5