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

• ChemBase编号: 568317
• 分子式: C17H19NO3S
• 平均质量: 317.40266
• 单一同位素质量: 317.10856447
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C1)C(=O)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C)c1ccc(s1)C
• InChI: InChI=1S/C17H19NO3S/c1-11-4-5-16(22-11)13-8-14-10-18(12(2)19)6-7-21-17(14)15(9-13)20-3/h4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: ZXQHRRBLXVJNLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-acetyl-9-methoxy-7-(5-methyl-2-thienyl)-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): 2.7249036
• LogD (pH = 7.4): 2.7249036
• Log P: 2.7249036
• 摩尔折射率: 86.9117 cm^3
• 极化性: 34.562798 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.28
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1