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

• ChemBase编号: 336683
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)CN2CCNCC2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)CN1CCNCC1
• InChI: InChI=1S/C20H25N3O3S/c1-14-2-3-18(27-14)15-10-16-12-23(8-9-26-20(16)17(24)11-15)19(25)13-22-6-4-21-5-7-22/h2-3,10-11,21,24H,4-9,12-13H2,1H3
• InChIKey: LYZVJDJSNINSRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(piperazin-1-yl)ethanone
• 别名: 7-(5-methyl-2-thienyl)-4-(piperazin-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.617429
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0842949
• LogD (pH = 7.4): 0.41866305
• Log P: 1.5687829
• 摩尔折射率: 106.6138 cm^3
• 极化性: 42.341553 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 2.35
• LOG S: -4.03
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3