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

• ChemBase编号: 367382
• 分子式: C27H23ClN2O3S
• 平均质量: 491.00112
• 单一同位素质量: 490.11179129
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCc2cnccc2)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1cccnc1)C(=O)Cc1cscc1
• InChI: InChI=1S/C27H23ClN2O3S/c28-24-5-1-4-21(13-24)22-12-23-16-30(26(31)11-19-6-10-34-18-19)8-9-32-27(23)25(14-22)33-17-20-3-2-7-29-15-20/h1-7,10,12-15,18H,8-9,11,16-17H2
• InChIKey: CXIHDOOSBDVCET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-(pyridin-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(pyridin-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• 别名: 7-(3-chlorophenyl)-9-(3-pyridinylmethoxy)-4-(3-thienylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9677854
• LogD (pH = 7.4): 5.026703
• Log P: 5.027522
• 摩尔折射率: 134.0537 cm^3
• 极化性: 52.940426 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -6.82
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6