N-({7-[2-(cyclohex-1-en-1-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methylfuran-3-carboxamide

• ChemBase编号: 762416
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)CC4=CCCCC4)CC3)cnc2C)c(occ1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C)CC1=CCCCC1
• InChI: InChI=1S/C24H29N3O3/c1-16-22(14-26-24(29)20-9-11-30-17(20)2)21-8-10-27(15-19(21)13-25-16)23(28)12-18-6-4-3-5-7-18/h6,9,11,13H,3-5,7-8,10,12,14-15H2,1-2H3,(H,26,29)
• InChIKey: YHKBNAAROVDZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(cyclohex-1-en-1-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-({7-[2-(cyclohex-1-en-1-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-methylfuran-3-carboxamide
• 别名: N-{[7-(1-cyclohexen-1-ylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.531203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9594245
• LogD (pH = 7.4): 2.1275704
• Log P: 2.1302438
• 摩尔折射率: 117.4942 cm^3
• 极化性: 43.860394 Å^3
• 极化表面积: 75.44 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: 1.98
• LOG S: -5.75
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5