4-(2,2-dimethyloxane-4-carbonyl)-7-(thianthren-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 318863
• 分子式: C29H29NO4S2
• 平均质量: 519.67486
• 单一同位素质量: 519.15380041
• SMILES: S1c2c(Sc3c1cccc3)cccc2c1cc2c(c(c1)O)OCCN(C(=O)C1CC(OCC1)(C)C)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccc2c1Sc1ccccc1S2)C1CCOC(C1)(C)C
• InChI: InChI=1S/C29H29NO4S2/c1-29(2)16-18(10-12-34-29)28(32)30-11-13-33-26-20(17-30)14-19(15-22(26)31)21-6-5-9-25-27(21)36-24-8-4-3-7-23(24)35-25/h3-9,14-15,18,31H,10-13,16-17H2,1-2H3
• InChIKey: PTMXUXKCTDSCMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyloxane-4-carbonyl)-7-(thianthren-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2,2-dimethyloxane-4-carbonyl)-7-(thianthren-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-7-(1-thianthrenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.608109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.6783767
• LogD (pH = 7.4): 5.675749
• Log P: 5.6784115
• 摩尔折射率: 147.6011 cm^3
• 极化性: 58.203613 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.41
• LOG S: -7.26
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2