6-methyl-2-(4-methylphenoxymethyl)-1-(pyridin-2-ylmethyl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 465351
• 分子式: C30H29N3O3
• 平均质量: 479.56956
• 单一同位素质量: 479.2208918
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)COc1ccc(cc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(cc1)OCc1n(Cc2ccccn2)c(C)cc(=O)c1C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C30H29N3O3/c1-21-10-12-26(13-11-21)36-20-27-29(30(35)32-16-14-23-7-3-4-8-24(23)18-32)28(34)17-22(2)33(27)19-25-9-5-6-15-31-25/h3-13,15,17H,14,16,18-20H2,1-2H3
• InChIKey: GJFZHLOPZSMFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(4-methylphenoxymethyl)-1-(pyridin-2-ylmethyl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-(4-methylphenoxymethyl)-1-(pyridin-2-ylmethyl)pyridin-4-one
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-6-methyl-2-[(4-methylphenoxy)methyl]-1-(2-pyridinylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.424527
• LogD (pH = 7.4): 4.4416714
• Log P: 4.441895
• 摩尔折射率: 142.9397 cm^3
• 极化性: 53.63285 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -5.88
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6