7-(5-methylthiophen-2-yl)-4-[1-(propan-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 537424
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C22H30N2O2S/c1-15(2)23-8-6-19(7-9-23)24-10-11-26-22-18(14-24)12-17(13-20(22)25)21-5-4-16(3)27-21/h4-5,12-13,15,19,25H,6-11,14H2,1-3H3
• InChIKey: PQZUBCNNHWRAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylthiophen-2-yl)-4-[1-(propan-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(1-isopropylpiperidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(1-isopropylpiperidin-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: 9.246044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.088878065
• LogD (pH = 7.4): 1.9685395
• Log P: 3.430672
• 摩尔折射率: 112.7767 cm^3
• 极化性: 44.835075 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: 4.16
• LOG S: -4.56
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3