1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 755124
• 分子式: C17H23ClN6O2
• 平均质量: 378.85652
• 单一同位素质量: 378.15710169
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C17H23ClN6O2/c1-12(2)22(3)10-16-19-20-21-24(16)11-17(25)23-6-7-26-15-5-4-14(18)8-13(15)9-23/h4-5,8,12H,6-7,9-11H2,1-3H3
• InChIKey: AINGBUYDLHEFOO-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)-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: ({1-[2-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-1H-tetrazol-5-yl}methyl)isopropyl(methyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2033807
• LogD (pH = 7.4): 1.2050178
• Log P: 1.2583723
• 摩尔折射率: 112.1835 cm^3
• 极化性: 38.004074 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 1.98
• LOG S: -0.96
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4