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

• ChemBase编号: 390069
• 分子式: C18H21NO4S
• 平均质量: 347.42864
• 单一同位素质量: 347.11912916
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(s1)C
• InChI: InChI=1S/C18H21NO4S/c1-12-4-5-16(24-12)13-8-14-10-19(17(20)11-21-2)6-7-23-18(14)15(9-13)22-3/h4-5,8-9H,6-7,10-11H2,1-3H3
• InChIKey: YQDNNKPLNSBPGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-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: 2-methoxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 9-methoxy-4-(methoxyacetyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.770523
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5507822
• LogD (pH = 7.4): 2.5507822
• Log P: 2.5507822
• 摩尔折射率: 93.3651 cm^3
• 极化性: 37.102417 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: 3.24
• LOG S: -2.89
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2