4-[(4-fluorophenyl)methyl]-1-(4-methyl-1H-pyrrole-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 365956
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1(C(CN(C(=O)c2[nH]cc(c2)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1[nH]cc(c1)C)C
• InChI: InChI=1S/C21H26FN3O2/c1-14(2)19-13-24(21(27)18-10-15(3)11-23-18)9-8-20(26)25(19)12-16-4-6-17(22)7-5-16/h4-7,10-11,14,19,23H,8-9,12-13H2,1-3H3
• InChIKey: JXSYXLXORVXIKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(4-methyl-1H-pyrrole-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(4-methyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.738175
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1396706
• LogD (pH = 7.4): 3.1396708
• Log P: 3.1396708
• 摩尔折射率: 103.2813 cm^3
• 极化性: 38.9541 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.17
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4