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

• ChemBase编号: 571919
• 分子式: C19H25FN6O2
• 平均质量: 388.4392032
• 单一同位素质量: 388.20230229
• SMILES: n1(nnnc1C)CC(=O)N1CC(N(C(=O)CC1)Cc1ccc(F)cc1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)Cn1nnnc1C)C
• InChI: InChI=1S/C19H25FN6O2/c1-13(2)17-11-24(19(28)12-26-14(3)21-22-23-26)9-8-18(27)25(17)10-15-4-6-16(20)7-5-15/h4-7,13,17H,8-12H2,1-3H3
• InChIKey: GITFIUPJBUKCEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.94929457
• LogD (pH = 7.4): 0.94929516
• Log P: 0.94929516
• 摩尔折射率: 114.3495 cm^3
• 极化性: 38.444126 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.06
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5