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

• ChemBase编号: 364989
• 分子式: C26H29N3O5
• 平均质量: 463.52556
• 单一同位素质量: 463.21072104
• SMILES: N1(C(=O)c2oc(cc2)COC)Cc2c(c(CNC(=O)CCOc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C26H29N3O5/c1-18-23(15-28-25(30)11-13-33-20-6-4-3-5-7-20)22-10-12-29(16-19(22)14-27-18)26(31)24-9-8-21(34-24)17-32-2/h3-9,14H,10-13,15-17H2,1-2H3,(H,28,30)
• InChIKey: LVJLSCZZMHHZBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.72223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3330423
• LogD (pH = 7.4): 1.5011803
• Log P: 1.5038534
• 摩尔折射率: 127.7008 cm^3
• 极化性: 48.521454 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.25
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8