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

• ChemBase编号: 430155
• 分子式: C33H27N3O4S
• 平均质量: 561.65018
• 单一同位素质量: 561.17222736
• SMILES: c1(c2cc3c(c(c2)OCc2ncccc2)OCCN(C(=O)CCc2nc4c(o2)cccc4)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCc1ccccn1)c1csc2c1cccc2)CCc1nc2c(o1)cccc2
• InChI: InChI=1S/C33H27N3O4S/c37-32(13-12-31-35-27-9-2-3-10-28(27)40-31)36-15-16-38-33-23(19-36)17-22(26-21-41-30-11-4-1-8-25(26)30)18-29(33)39-20-24-7-5-6-14-34-24/h1-11,14,17-18,21H,12-13,15-16,19-20H2
• InChIKey: MZAZKNBHBNSLNX-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]-3-(1,3-benzoxazol-2-yl)propan-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]-3-(1,3-benzoxazol-2-yl)propan-1-one
• 别名: 7-(1-benzothien-3-yl)-4-[3-(1,3-benzoxazol-2-yl)propanoyl]-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): 5.2494564
• LogD (pH = 7.4): 5.2572308
• Log P: 5.257331
• 摩尔折射率: 155.6525 cm^3
• 极化性: 63.978256 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.23
• LOG S: -7.82
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7