2-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 659662
• 分子式: C23H24N2O4S
• 平均质量: 424.51266
• 单一同位素质量: 424.14567826
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CC(=O)N2CCOCC2)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOCC1)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C23H24N2O4S/c26-20-12-16(19-15-30-21-4-2-1-3-18(19)21)11-17-13-24(5-10-29-23(17)20)14-22(27)25-6-8-28-9-7-25/h1-4,11-12,15,26H,5-10,13-14H2
• InChIKey: XSPFMNAUKBCQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(morpholin-4-yl)ethanone
• 别名: 7-(1-benzothien-3-yl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.599551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0064023
• LogD (pH = 7.4): 2.6809168
• Log P: 2.7050235
• 摩尔折射率: 116.3268 cm^3
• 极化性: 47.260582 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 4.36
• LOG S: -6.02
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3