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

• ChemBase编号: 392913
• 分子式: C20H27NO3S
• 平均质量: 361.49828
• 单一同位素质量: 361.17116473
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)CCOCCC
• Canonical SMILES: CCCOCCN1CCOc2c(C1)cc(cc2OC)c1ccc(s1)C
• InChI: InChI=1S/C20H27NO3S/c1-4-9-23-10-7-21-8-11-24-20-17(14-21)12-16(13-18(20)22-3)19-6-5-15(2)25-19/h5-6,12-13H,4,7-11,14H2,1-3H3
• InChIKey: JMTFSPRGLCYOCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(5-methylthiophen-2-yl)-4-(2-propoxyethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(5-methylthiophen-2-yl)-4-(2-propoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(5-methyl-2-thienyl)-4-(2-propoxyethyl)-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): 2.5879776
• LogD (pH = 7.4): 4.1012483
• Log P: 4.330364
• 摩尔折射率: 102.9566 cm^3
• 极化性: 41.104504 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.4
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7