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

• ChemBase编号: 371522
• 分子式: C26H35NO4S
• 平均质量: 457.6254
• 单一同位素质量: 457.22867961
• SMILES: N1(C(=O)C(CC)CC)Cc2c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCC1
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C)CC
• InChI: InChI=1S/C26H35NO4S/c1-4-19(5-2)26(28)27-11-13-30-25-21(16-27)14-20(24-10-9-18(3)32-24)15-23(25)31-17-22-8-6-7-12-29-22/h9-10,14-15,19,22H,4-8,11-13,16-17H2,1-3H3
• InChIKey: IMBNEIIRTGMADL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one
• IUPAC传统名: 2-ethyl-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one
• 别名: 4-(2-ethylbutanoyl)-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): 5.7207203
• LogD (pH = 7.4): 5.720721
• Log P: 5.720721
• 摩尔折射率: 128.1708 cm^3
• 极化性: 51.10159 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 5.6
• LOG S: -6.54
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5