2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 573480
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)CC)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCc1n(Cc2ccc(o2)C)c(C)cc(=O)c1C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H35N3O3/c1-4-26-28(27(33)17-20(2)32(26)19-25-12-9-21(3)35-25)29(34)31-15-13-30(14-16-31)24-11-10-22-7-5-6-8-23(22)18-24/h5-9,12,17,24H,4,10-11,13-16,18-19H2,1-3H3
• InChIKey: ATEDLSINAMSIOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 2-ethyl-6-methyl-1-[(5-methyl-2-furyl)methyl]-3-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5739994
• LogD (pH = 7.4): 4.016288
• Log P: 4.199879
• 摩尔折射率: 141.9149 cm^3
• 极化性: 52.817226 Å^3
• 极化表面积: 57.0 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: 3.2
• LOG S: -5.14
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 4