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: 455569
• 分子式: C22H27NO4S
• 平均质量: 401.51908
• 单一同位素质量: 401.16607935
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCCN(C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C
• InChI: InChI=1S/C22H27NO4S/c1-15-6-7-21(28-15)17-11-18-13-23(16(2)24)8-10-26-22(18)20(12-17)27-14-19-5-3-4-9-25-19/h6-7,11-12,19H,3-5,8-10,13-14H2,1-2H3
• InChIKey: SNZSDNMOEKKYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5880613
• LogD (pH = 7.4): 3.5880613
• Log P: 3.5880613
• 摩尔折射率: 109.7674 cm^3
• 极化性: 43.735912 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.76
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4