9-(oxolan-3-ylmethoxy)-7-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 513022
• 分子式: C30H26N2O4S2
• 平均质量: 542.66844
• 单一同位素质量: 542.13339932
• SMILES: N1(C(=O)c2scnc2)Cc2c(c(cc(c2)c2cc3c(sc4c3cccc4)cc2)OCC2COCC2)OCC1
• Canonical SMILES: O=C(c1cncs1)N1CCOc2c(C1)cc(cc2OCC1COCC1)c1ccc2c(c1)c1ccccc1s2
• InChI: InChI=1S/C30H26N2O4S2/c33-30(28-14-31-18-37-28)32-8-10-35-29-22(15-32)11-21(13-25(29)36-17-19-7-9-34-16-19)20-5-6-27-24(12-20)23-3-1-2-4-26(23)38-27/h1-6,11-14,18-19H,7-10,15-17H2
• InChIKey: GOZXVENUCLFBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(oxolan-3-ylmethoxy)-7-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-(oxolan-3-ylmethoxy)-7-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-4-(1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-dibenzo[b,d]thien-2-yl-9-(tetrahydro-3-furanylmethoxy)-4-(1,3-thiazol-5-ylcarbonyl)-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): 4.93768
• LogD (pH = 7.4): 4.937684
• Log P: 4.937684
• 摩尔折射率: 148.7966 cm^3
• 极化性: 60.494892 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: 5.73
• LOG S: -6.82
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5