4-(2,2-dimethyloxane-4-carbonyl)-7-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 646659
• 分子式: C29H29NO4S
• 平均质量: 487.60986
• 单一同位素质量: 487.18172941
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)Cc2c(c(cc(c2)c2cc3c(sc4c3cccc4)cc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc2c(c1)c1ccccc1s2)C1CCOC(C1)(C)C
• InChI: InChI=1S/C29H29NO4S/c1-29(2)16-19(9-11-34-29)28(32)30-10-12-33-27-21(17-30)13-20(15-24(27)31)18-7-8-26-23(14-18)22-5-3-4-6-25(22)35-26/h3-8,13-15,19,31H,9-12,16-17H2,1-2H3
• InChIKey: UBPCUJNORKSCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyloxane-4-carbonyl)-7-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2,2-dimethyloxane-4-carbonyl)-7-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-dibenzo[b,d]thien-2-yl-4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.643079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2457337
• LogD (pH = 7.4): 5.2433085
• Log P: 5.2457657
• 摩尔折射率: 137.8653 cm^3
• 极化性: 56.98366 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: 5.05
• LOG S: -7.04
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2