7-(2-methylphenyl)-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 817735
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: c1(n(nnn1)c1ccccc1)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1nnnn1c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C23H21N5O2/c1-16-7-5-6-10-20(16)17-13-18-15-27(11-12-30-22(18)21(29)14-17)23-24-25-26-28(23)19-8-3-2-4-9-19/h2-10,13-14,29H,11-12,15H2,1H3
• InChIKey: WUMWYICXAUZBFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(2-methylphenyl)-4-(1-phenyl-1,2,3,4-tetrazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(2-methylphenyl)-4-(1-phenyl-1H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.055291
• LogD (pH = 7.4): 5.0528717
• Log P: 5.055322
• 摩尔折射率: 118.1599 cm^3
• 极化性: 45.1787 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.2
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3