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

• ChemBase编号: 331764
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(n[nH]c(c1)C)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C21H29N5O3/c1-16-12-19(23-22-16)21(28)26-9-11-29-20-3-2-17(13-18(20)15-26)14-25-6-4-24(5-7-25)8-10-27/h2-3,12-13,27H,4-11,14-15H2,1H3,(H,22,23)
• InChIKey: AMFQUYHWZHVRPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(5-methyl-1H-pyrazole-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-(5-methyl-1H-pyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-[4-({4-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-1-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 10.8705435
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8716955
• LogD (pH = 7.4): -0.10165435
• Log P: 0.6545251
• 摩尔折射率: 113.3868 cm^3
• 极化性: 42.64895 Å^3
• 极化表面积: 84.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.46
• LOG S: -1.81
• 极化表面积: 84.93 Å^2
• 可自由旋转的化学键: 5