9-(oxolan-3-ylmethoxy)-4-(pyridine-2-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-benzoxazepine

• ChemBase编号: 732191
• 分子式: C32H28N2O4S
• 平均质量: 536.64072
• 单一同位素质量: 536.17697839
• SMILES: N1(C(=O)c2ncccc2)Cc2c(c(cc(c2)c2cc3c(sc4c3cccc4)cc2)OCC2COCC2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCOC1)c1ccc2c(c1)c1ccccc1s2)c1ccccn1
• InChI: InChI=1S/C32H28N2O4S/c35-32(27-6-3-4-11-33-27)34-12-14-37-31-24(18-34)15-23(17-28(31)38-20-21-10-13-36-19-21)22-8-9-30-26(16-22)25-5-1-2-7-29(25)39-30/h1-9,11,15-17,21H,10,12-14,18-20H2
• InChIKey: JNSXFCIKXLPYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(oxolan-3-ylmethoxy)-4-(pyridine-2-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-benzoxazepine
• IUPAC传统名: 9-(oxolan-3-ylmethoxy)-4-(pyridine-2-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-benzoxazepine
• 别名: 7-dibenzo[b,d]thien-2-yl-4-(2-pyridinylcarbonyl)-9-(tetrahydro-3-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.314615
• LogD (pH = 7.4): 5.3146296
• Log P: 5.3146296
• 摩尔折射率: 151.2752 cm^3
• 极化性: 61.849365 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.91
• LOG S: -7.57
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5