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

• ChemBase编号: 467473
• 分子式: C23H22N4O4S
• 平均质量: 450.51018
• 单一同位素质量: 450.1361762
• SMILES: N1(C(=O)C2Oc3c(OC2)cccc3)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C
• InChI: InChI=1S/C23H22N4O4S/c1-14-17(9-26-22(28)21-10-24-13-32-21)16-6-7-27(11-15(16)8-25-14)23(29)20-12-30-18-4-2-3-5-19(18)31-20/h2-5,8,10,13,20H,6-7,9,11-12H2,1H3,(H,26,28)
• InChIKey: YJFZIWROJVSDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-{[7-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.291056
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9139883
• LogD (pH = 7.4): 1.08213
• Log P: 1.0848085
• 摩尔折射率: 118.3979 cm^3
• 极化性: 45.06618 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.37
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 4