8-methoxy-2-methyl-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 337777
• 分子式: C20H23NO3S
• 平均质量: 357.46652
• 单一同位素质量: 357.1398646
• SMILES: c1(C(=O)N2Cc3c(OC(C2)C)cc(cc3)OC)scc2c1CCCC2
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C20H23NO3S/c1-13-10-21(11-14-7-8-16(23-2)9-18(14)24-13)20(22)19-17-6-4-3-5-15(17)12-25-19/h7-9,12-13H,3-6,10-11H2,1-2H3
• InChIKey: OMGKBCSSUZZOHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 8-methoxy-2-methyl-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 8-methoxy-2-methyl-4-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-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): 4.2905545
• LogD (pH = 7.4): 4.2905545
• Log P: 4.2905545
• 摩尔折射率: 99.2907 cm^3
• 极化性: 37.731747 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: 4.76
• LOG S: -3.82
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1