N-(adamantan-2-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 569418
• 分子式: C28H34N2O4
• 平均质量: 462.58056
• 单一同位素质量: 462.25185758
• SMILES: c1(c(n(c(cc1=O)C)CC1Oc2c(OC1)cccc2)C)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C(c1c(=O)cc(n(c1C)CC1COc2c(O1)cccc2)C)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C28H34N2O4/c1-16-7-24(31)27(17(2)30(16)14-22-15-33-25-5-3-4-6-26(25)34-22)28(32)29-13-23-20-9-18-8-19(11-20)12-21(23)10-18/h3-7,18-23H,8-15H2,1-2H3,(H,29,32)
• InChIKey: FLZDXRHFVGKRBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide
• 别名: N-(2-adamantylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.095217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7744493
• LogD (pH = 7.4): 3.7744498
• Log P: 3.7744498
• 摩尔折射率: 132.3941 cm^3
• 极化性: 50.49015 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -6.4
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5