7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 410325
• 分子式: C27H21N3O3S2
• 平均质量: 499.60394
• 单一同位素质量: 499.10243355
• SMILES: c1(c2cc3c(c(c2)OCc2ncccc2)OCCN(C(=O)c2scnc2)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCc1ccccn1)c1csc2c1cccc2)c1scnc1
• InChI: InChI=1S/C27H21N3O3S2/c31-27(25-13-28-17-35-25)30-9-10-32-26-19(14-30)11-18(22-16-34-24-7-2-1-6-21(22)24)12-23(26)33-15-20-5-3-4-8-29-20/h1-8,11-13,16-17H,9-10,14-15H2
• InChIKey: ZVPWOOQNJPHKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-9-(2-pyridinylmethoxy)-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): 4.403721
• LogD (pH = 7.4): 4.4114985
• Log P: 4.4115987
• 摩尔折射率: 135.9021 cm^3
• 极化性: 54.33369 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.81
• LOG S: -6.71
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5