9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 326579
• 分子式: C15H17NO2S
• 平均质量: 275.36598
• 单一同位素质量: 275.09799979
• SMILES: c1(sc(cc1)C)c1cc2c(c(c1)OC)OCCNC2
• Canonical SMILES: COc1cc(cc2c1OCCNC2)c1ccc(s1)C
• InChI: InChI=1S/C15H17NO2S/c1-10-3-4-14(19-10)11-7-12-9-16-5-6-18-15(12)13(8-11)17-2/h3-4,7-8,16H,5-6,9H2,1-2H3
• InChIKey: ZZVQUCHXTSJELM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• 别名: 9-methoxy-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Log P: 3.1149614
• 摩尔折射率: 77.3458 cm^3
• 极化性: 31.206102 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18813586
• LogD (pH = 7.4): 1.7858322

Provided by Chembridge

• Log P: 2.88
• LOG S: -2.66
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1