1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 322501
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(nnnc1)CC(=O)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)Cn1cnnn1
• InChI: InChI=1S/C19H19N5O3/c1-13-4-2-3-5-16(13)14-8-15-10-23(6-7-27-19(15)17(25)9-14)18(26)11-24-12-20-21-22-24/h2-5,8-9,12,25H,6-7,10-11H2,1H3
• InChIKey: QEPCNUYOQJMUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 7-(2-methylphenyl)-4-(1H-tetrazol-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.64426
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7234318
• LogD (pH = 7.4): 1.7210122
• Log P: 1.7234628
• 摩尔折射率: 112.4999 cm^3
• 极化性: 38.660583 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.38
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3