2-methyl-4-{4-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}but-3-yn-2-ol

• ChemBase编号: 318931
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)Cc2c(OCC1)ccc(c2)CN1CCOCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCOCC1)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C26H30N2O4/c1-26(2,30)10-9-20-3-6-22(7-4-20)25(29)28-13-16-32-24-8-5-21(17-23(24)19-28)18-27-11-14-31-15-12-27/h3-8,17,30H,11-16,18-19H2,1-2H3
• InChIKey: BMGCTBVZKOPBTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.709605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7619975
• LogD (pH = 7.4): 2.7426736
• Log P: 2.7930574
• 摩尔折射率: 123.1586 cm^3
• 极化性: 47.634438 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.58
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5