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

• ChemBase编号: 324976
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C1)C1CCN(CC1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCN(CC1)C)c1ccc(s1)C
• InChI: InChI=1S/C21H28N2O2S/c1-15-4-5-20(26-15)16-12-17-14-23(18-6-8-22(2)9-7-18)10-11-25-21(17)19(13-16)24-3/h4-5,12-13,18H,6-11,14H2,1-3H3
• InChIKey: PCGHTVKGGOAXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-(1-methylpiperidin-4-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-(1-methylpiperidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(1-methylpiperidin-4-yl)-7-(5-methyl-2-thienyl)-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): -0.63454497
• LogD (pH = 7.4): 1.7598398
• Log P: 3.5248156
• 摩尔折射率: 108.0916 cm^3
• 极化性: 43.063644 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.25
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3