N-[(7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 418842
• 分子式: C24H21N5O4S
• 平均质量: 475.51964
• 单一同位素质量: 475.13142518
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCc1c(C)ncc2c1CCN(C2)C(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C24H21N5O4S/c1-14-18(10-26-22(30)15-2-3-20-21(8-15)33-13-32-20)17-4-5-28(11-16(17)9-25-14)23(31)19-12-29-6-7-34-24(29)27-19/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,26,30)
• InChIKey: ALNGPLYEKOVBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[(7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-methyl-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: 14.52445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4063509
• LogD (pH = 7.4): 1.5745026
• Log P: 1.5771759
• 摩尔折射率: 136.7236 cm^3
• 极化性: 46.88473 Å^3
• 极化表面积: 98.06 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: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.66
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4