4-[5-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)furan-2-yl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 787059
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN(Cc2ccncc2)CC)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C28H31N3O4/c1-4-30(18-21-10-13-29-14-11-21)19-22-5-7-25-23(17-22)20-31(15-16-34-25)27(32)26-8-6-24(35-26)9-12-28(2,3)33/h5-8,10-11,13-14,17,33H,4,15-16,18-20H2,1-3H3
• InChIKey: YVMSBWRPZJLYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)furan-2-yl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[5-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)furan-2-yl]-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[7-{[ethyl(4-pyridinylmethyl)amino]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-2-furyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.110735424
• LogD (pH = 7.4): 1.8813568
• Log P: 2.8554142
• 摩尔折射率: 133.5568 cm^3
• 极化性: 51.401016 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.94
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7