N-({7-[3-(1,3-benzothiazol-2-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide

• ChemBase编号: 632071
• 分子式: C25H24N4O3S
• 平均质量: 460.54806
• 单一同位素质量: 460.15691165
• SMILES: n1c(sc2c1cccc2)CCC(=O)N1Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C25H24N4O3S/c1-16-19(14-27-25(31)21-6-4-12-32-21)18-10-11-29(15-17(18)13-26-16)24(30)9-8-23-28-20-5-2-3-7-22(20)33-23/h2-7,12-13H,8-11,14-15H2,1H3,(H,27,31)
• InChIKey: UVODQVIURLUGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(1,3-benzothiazol-2-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({7-[3-(1,3-benzothiazol-2-yl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• 别名: N-({7-[3-(1,3-benzothiazol-2-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.937312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0679832
• LogD (pH = 7.4): 2.2362294
• Log P: 2.2389042
• 摩尔折射率: 125.4137 cm^3
• 极化性: 48.747944 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.93
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6