1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 577454
• 分子式: C29H25N3O3S2
• 平均质量: 527.6571
• 单一同位素质量: 527.13373368
• SMILES: c1(c2cc3c(c(c2)OCc2ncccc2)OCCN(C(=O)Cc2nc(sc2)C)C3)csc2c1cccc2
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCOc2c(C1)cc(cc2OCc1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C29H25N3O3S2/c1-19-31-23(17-36-19)14-28(33)32-10-11-34-29-21(15-32)12-20(25-18-37-27-8-3-2-7-24(25)27)13-26(29)35-16-22-6-4-5-9-30-22/h2-9,12-13,17-18H,10-11,14-16H2,1H3
• InChIKey: XVMWSVVMSAUJSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 7-(1-benzothien-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-9-(2-pyridinylmethoxy)-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): 4.759009
• LogD (pH = 7.4): 4.7681227
• Log P: 4.76824
• 摩尔折射率: 144.2381 cm^3
• 极化性: 58.13502 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.44
• LOG S: -7.57
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6