4-[4-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenyl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 496529
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H35N3O4/c1-28(2,34)10-9-22-3-6-24(7-4-22)27(33)31-16-18-35-26-8-5-23(19-25(26)21-31)20-30-13-11-29(12-14-30)15-17-32/h3-8,19,32,34H,11-18,20-21H2,1-2H3
• InChIKey: CFYNLDRNJKQPFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenyl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[4-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[7-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.703964
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.35764483
• LogD (pH = 7.4): 1.4125321
• Log P: 2.1685753
• 摩尔折射率: 136.4265 cm^3
• 极化性: 52.77172 Å^3
• 极化表面积: 76.48 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: 6
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.79
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 7