1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 509586
• 分子式: C14H16ClN5O2
• 平均质量: 321.76214
• 单一同位素质量: 321.09925246
• SMILES: n1nn(c(n1)C)CCC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C14H16ClN5O2/c1-10-16-17-18-20(10)5-4-14(21)19-6-7-22-13-3-2-12(15)8-11(13)9-19/h2-3,8H,4-7,9H2,1H3
• InChIKey: UNAZIGDYOFMVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 7-chloro-4-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.830503
• LogD (pH = 7.4): 0.8305036
• Log P: 0.8305036
• 摩尔折射率: 94.2865 cm^3
• 极化性: 30.914682 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.52
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3