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

• ChemBase编号: 822022
• 分子式: C18H23FN6O2
• 平均质量: 374.4126232
• 单一同位素质量: 374.18665223
• SMILES: N1(C(CN(C(=O)Cn2nncn2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)Cn1nncn1)C
• InChI: InChI=1S/C18H23FN6O2/c1-13(2)16-10-23(18(27)11-25-21-12-20-22-25)8-7-17(26)24(16)9-14-3-5-15(19)6-4-14/h3-6,12-13,16H,7-11H2,1-2H3
• InChIKey: FUWLZDQVSJJRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-[2-(2H-1,2,3,4-tetrazol-2-yl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(1,2,3,4-tetrazol-2-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(2H-tetrazol-2-ylacetyl)-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): 1.329883
• LogD (pH = 7.4): 1.3298831
• Log P: 1.3298831
• 摩尔折射率: 109.5993 cm^3
• 极化性: 36.682743 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: 2.14
• LOG S: -3.76
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5