4-(1-ethylpiperidin-4-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 643089
• 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)O)OCCN(C1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C21H28N2O2S/c1-3-22-8-6-18(7-9-22)23-10-11-25-21-17(14-23)12-16(13-19(21)24)20-5-4-15(2)26-20/h4-5,12-13,18,24H,3,6-11,14H2,1-2H3
• InChIKey: CHIWUALQEBJJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethylpiperidin-4-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(1-ethylpiperidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(1-ethylpiperidin-4-yl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.752842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29420412
• LogD (pH = 7.4): 1.7924951
• Log P: 3.1286168
• 摩尔折射率: 108.3579 cm^3
• 极化性: 42.990223 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 3.81
• LOG S: -4.16
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3