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

• ChemBase编号: 687577
• 分子式: C23H22ClNO3S
• 平均质量: 427.94368
• 单一同位素质量: 427.10089225
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCc2cscc2)OCCN(C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCOc2c(C1)cc(cc2OCc1ccsc1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H22ClNO3S/c1-2-22(26)25-7-8-27-23-19(13-25)10-18(17-4-3-5-20(24)11-17)12-21(23)28-14-16-6-9-29-15-16/h3-6,9-12,15H,2,7-8,13-14H2,1H3
• InChIKey: YRKRKZMGYRKREL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 7-(3-chlorophenyl)-4-propionyl-9-(3-thienylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1113906
• LogD (pH = 7.4): 5.1113906
• Log P: 5.1113906
• 摩尔折射率: 116.1156 cm^3
• 极化性: 46.08887 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 5.21
• LOG S: -6.06
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4