2-(4-{[4-(2,6-dimethoxypyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 516330
• 分子式: C24H32N4O5
• 平均质量: 456.53468
• 单一同位素质量: 456.23727014
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(CC2)CCO)c(nc(cc1)OC)OC
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(nc1OC)OC
• InChI: InChI=1S/C24H32N4O5/c1-31-22-6-4-20(23(25-22)32-2)24(30)28-12-14-33-21-5-3-18(15-19(21)17-28)16-27-9-7-26(8-10-27)11-13-29/h3-6,15,29H,7-14,16-17H2,1-2H3
• InChIKey: URGIDWWUXCBSHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(2,6-dimethoxypyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(2,6-dimethoxypyridine-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-[4-({4-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-1-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.1053936
• LogD (pH = 7.4): 0.66478646
• Log P: 1.4208295
• 摩尔折射率: 126.3182 cm^3
• 极化性: 48.22658 Å^3
• 极化表面积: 87.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.5
• LOG S: -1.81
• 极化表面积: 87.6 Å^2
• 可自由旋转的化学键: 5