N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 548715
• 分子式: C24H24N4O4S2
• 平均质量: 496.60176
• 单一同位素质量: 496.12389727
• SMILES: N1(C(=O)CSc2nc(cs2)C)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C)CSc1scc(n1)C
• InChI: InChI=1S/C24H24N4O4S2/c1-14-11-33-24(27-14)34-12-22(29)28-6-5-18-17(10-28)8-25-15(2)19(18)9-26-23(30)16-3-4-20-21(7-16)32-13-31-20/h3-4,7-8,11H,5-6,9-10,12-13H2,1-2H3,(H,26,30)
• InChIKey: MHNVJRRFQKMBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[(3-methyl-7-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.524424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8121586
• LogD (pH = 7.4): 1.9803433
• Log P: 1.9830172
• 摩尔折射率: 130.6493 cm^3
• 极化性: 49.876328 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.7
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6