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

• ChemBase编号: 719098
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)/C(=C/C)/C)CC3)cnc2C)c(occ1)C
• Canonical SMILES: C/C=C(/C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C)\C
• InChI: InChI=1S/C21H25N3O3/c1-5-13(2)21(26)24-8-6-18-16(12-24)10-22-14(3)19(18)11-23-20(25)17-7-9-27-15(17)4/h5,7,9-10H,6,8,11-12H2,1-4H3,(H,23,25)/b13-5+
• InChIKey: RINIZLLXXYXUAC-WLRTZDKTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.613763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6014017
• LogD (pH = 7.4): 1.769525
• Log P: 1.772198
• 摩尔折射率: 105.5452 cm^3
• 极化性: 39.06898 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -5.26
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4