2-methyl-N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-3-carboxamide

• ChemBase编号: 349627
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)/C=C/C(C)C)CC3)cnc2C)c(occ1)C
• Canonical SMILES: CC(/C=C/C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C)C
• InChI: InChI=1S/C22H27N3O3/c1-14(2)5-6-21(26)25-9-7-19-17(13-25)11-23-15(3)20(19)12-24-22(27)18-8-10-28-16(18)4/h5-6,8,10-11,14H,7,9,12-13H2,1-4H3,(H,24,27)/b6-5+
• InChIKey: IOVWBALWFPQGII-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-3-carboxamide
• 别名: 2-methyl-N-({3-methyl-7-[(2E)-4-methyl-2-pentenoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.546087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9374386
• LogD (pH = 7.4): 2.1055624
• Log P: 2.1082354
• 摩尔折射率: 110.3377 cm^3
• 极化性: 40.90712 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: 1.81
• LOG S: -5.95
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4