4-{3-[ethyl(methyl)amino]propyl}-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 507742
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCCN(CC)C
• Canonical SMILES: CCN(CCCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C20H28N2O2S/c1-4-21(3)8-5-9-22-10-11-24-20-17(14-22)12-16(13-18(20)23)19-7-6-15(2)25-19/h6-7,12-13,23H,4-5,8-11,14H2,1-3H3
• InChIKey: GTJIRUQGYLANSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[ethyl(methyl)amino]propyl}-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-{3-[ethyl(methyl)amino]propyl}-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-{3-[ethyl(methyl)amino]propyl}-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.389202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19213952
• LogD (pH = 7.4): 1.2941492
• Log P: 2.9573822
• 摩尔折射率: 105.7913 cm^3
• 极化性: 41.880386 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.89
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6