7-(2-methylphenyl)-4-(thiophene-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 514777
• 分子式: C21H19NO3S
• 平均质量: 365.44546
• 单一同位素质量: 365.10856447
• SMILES: N1(C(=O)c2cscc2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)c1ccsc1
• InChI: InChI=1S/C21H19NO3S/c1-14-4-2-3-5-18(14)16-10-17-12-22(21(24)15-6-9-26-13-15)7-8-25-20(17)19(23)11-16/h2-6,9-11,13,23H,7-8,12H2,1H3
• InChIKey: HSVXGEBKJHQHCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3040075
• LogD (pH = 7.4): 4.3015876
• Log P: 4.3040385
• 摩尔折射率: 103.3007 cm^3
• 极化性: 40.19359 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.61
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2