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

• ChemBase编号: 345034
• 分子式: C29H28N2O4
• 平均质量: 468.54362
• 单一同位素质量: 468.20490739
• SMILES: c1(c(n(c(cc1=O)C)CC1Oc2c(OC1)cccc2)C)C(=O)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1c(=O)cc(n(c1C)CC1COc2c(O1)cccc2)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H28N2O4/c1-19-15-25(32)28(20(2)31(19)17-23-18-34-26-13-6-7-14-27(26)35-23)29(33)30(3)16-22-11-8-10-21-9-4-5-12-24(21)22/h4-15,23H,16-18H2,1-3H3
• InChIKey: ZPGQPLLVKCOFSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3771677
• LogD (pH = 7.4): 4.377168
• Log P: 4.377168
• 摩尔折射率: 138.0186 cm^3
• 极化性: 53.208206 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 3.5
• LOG S: -5.04
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5