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

• ChemBase编号: 534216
• 分子式: C20H29FN6O
• 平均质量: 388.4822632
• 单一同位素质量: 388.2386878
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCCn1nnnc1C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCn2nnnc2C)CCC(=O)N1Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H29FN6O/c1-15(2)19-14-25(10-4-11-27-16(3)22-23-24-27)12-9-20(28)26(19)13-17-5-7-18(21)8-6-17/h5-8,15,19H,4,9-14H2,1-3H3
• InChIKey: GKUNHDSJTAYDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-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): -1.0967308
• LogD (pH = 7.4): 0.61635303
• Log P: 1.9095066
• 摩尔折射率: 119.5338 cm^3
• 极化性: 40.457207 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.89
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7