(2E)-N-({7-[5-(methoxymethyl)furan-2-carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide

• ChemBase编号: 446206
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: N1(C(=O)c2oc(cc2)COC)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C26H27N3O4/c1-18-23(15-28-25(30)11-8-19-6-4-3-5-7-19)22-12-13-29(16-20(22)14-27-18)26(31)24-10-9-21(33-24)17-32-2/h3-11,14H,12-13,15-17H2,1-2H3,(H,28,30)/b11-8+
• InChIKey: KSXPZXXQCRFTOV-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({7-[5-(methoxymethyl)furan-2-carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide
• IUPAC传统名: (2E)-N-({7-[5-(methoxymethyl)furan-2-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide
• 别名: (2E)-N-({7-[5-(methoxymethyl)-2-furoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylacrylamide

理论计算性质

JChem

• Acid pKa: 14.850237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9385755
• LogD (pH = 7.4): 2.1066964
• Log P: 2.109369
• 摩尔折射率: 127.4555 cm^3
• 极化性: 47.654255 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.31
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6