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

• ChemBase编号: 361350
• 分子式: C29H35NO4
• 平均质量: 461.5925
• 单一同位素质量: 461.25660861
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)C#CC(O)(C)C)C1CCCCC1
• InChI: InChI=1S/C29H35NO4/c1-29(2,32)15-14-21-8-7-11-24(18-21)28(31)30-16-17-34-26-13-12-23(19-25(26)20-30)27(33-3)22-9-5-4-6-10-22/h7-8,11-13,18-19,22,27,32H,4-6,9-10,16-17,20H2,1-3H3
• InChIKey: YBHWAAHRVQGHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(3-{7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(3-{[7-[cyclohexyl(methoxy)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: 13.712739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.119988
• LogD (pH = 7.4): 5.119988
• Log P: 5.119988
• 摩尔折射率: 132.5237 cm^3
• 极化性: 51.630413 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -7.6
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5