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

• ChemBase编号: 492017
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: N1(C(=O)CCN(CC1CC)CCCn1nnnc1C)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCCn2nnnc2C)CCC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C19H28N6O/c1-3-18-15-23(11-7-12-25-16(2)20-21-22-25)13-10-19(26)24(18)14-17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-15H2,1-2H3
• InChIKey: VSNLGHMFNGYBKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4676527
• LogD (pH = 7.4): 0.28479707
• Log P: 1.4018319
• 摩尔折射率: 114.8458 cm^3
• 极化性: 38.93175 Å^3

Provided by Chembridge

• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.32