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

• ChemBase编号: 490381
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: N1(C(CN(C(=O)c2cc(ccc2)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C23H27FN2O2/c1-16(2)21-15-25(23(28)19-6-4-5-17(3)13-19)12-11-22(27)26(21)14-18-7-9-20(24)10-8-18/h4-10,13,16,21H,11-12,14-15H2,1-3H3
• InChIKey: PBAHBSYKEBAVAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1397853
• LogD (pH = 7.4): 4.139786
• Log P: 4.139786
• 摩尔折射率: 108.645 cm^3
• 极化性: 41.222794 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.32
• LOG S: -4.82
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4