2-(2,5-dimethoxyphenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 842118
• 分子式: C30H35NO6S
• 平均质量: 537.667
• 单一同位素质量: 537.21850885
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCCN(C(=O)Cc2c(ccc(c2)OC)OC)C1
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C)OC
• InChI: InChI=1S/C30H35NO6S/c1-20-7-10-28(38-20)22-14-23-18-31(29(32)17-21-15-24(33-2)8-9-26(21)34-3)11-13-36-30(23)27(16-22)37-19-25-6-4-5-12-35-25/h7-10,14-16,25H,4-6,11-13,17-19H2,1-3H3
• InChIKey: KFXDVVRFMNDNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(2,5-dimethoxyphenyl)acetyl]-7-(5-methyl-2-thienyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.1070585
• LogD (pH = 7.4): 5.1070585
• Log P: 5.1070585
• 摩尔折射率: 147.4157 cm^3
• 极化性: 58.36425 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.45
• LOG S: -6.85
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 6