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

• ChemBase编号: 626631
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(CC2)CCO)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C27H33N5O4/c1-35-26-5-3-2-4-24(26)32-20-23(17-28-32)27(34)31-13-15-36-25-7-6-21(16-22(25)19-31)18-30-10-8-29(9-11-30)12-14-33/h2-7,16-17,20,33H,8-15,18-19H2,1H3
• InChIKey: PHSMAWFWWNDSSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[1-(2-methoxyphenyl)-1H-pyrazole-4-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-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanol
• 别名: 2-{4-[(4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-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: 15.593098
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.83314854
• LogD (pH = 7.4): 0.93703353
• Log P: 1.6930767
• 摩尔折射率: 139.7466 cm^3
• 极化性: 53.65891 Å^3
• 极化表面积: 83.3 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: 3.07
• LOG S: -2.85
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 6