4-{4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-methylpiperidin-4-ol

• ChemBase编号: 450878
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)Cc2cc(C3(CCN(CC3)C)O)ccc2OCC1
• Canonical SMILES: CN1CCC(CC1)(O)c1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C27H32N2O4/c1-26(2,31)10-9-20-5-4-6-21(17-20)25(30)29-15-16-33-24-8-7-23(18-22(24)19-29)27(32)11-13-28(3)14-12-27/h4-8,17-18,31-32H,11-16,19H2,1-3H3
• InChIKey: JIOUDUQIPAXBON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-methylpiperidin-4-ol
• IUPAC传统名: 4-{4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-methylpiperidin-4-ol
• 别名: 4-{4-[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.527634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.56999165
• LogD (pH = 7.4): 1.1906226
• Log P: 2.2533863
• 摩尔折射率: 127.698 cm^3
• 极化性: 49.400513 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -5.78
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 4