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

• ChemBase编号: 476954
• 分子式: C23H23ClN4O3S
• 平均质量: 470.97172
• 单一同位素质量: 470.1179393
• SMILES: N1(C(=O)C(Oc2cc(Cl)ccc2)C)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C)C
• InChI: InChI=1S/C23H23ClN4O3S/c1-14-20(10-27-22(29)21-11-25-13-32-21)19-6-7-28(12-16(19)9-26-14)23(30)15(2)31-18-5-3-4-17(24)8-18/h3-5,8-9,11,13,15H,6-7,10,12H2,1-2H3,(H,27,29)
• InChIKey: ASVWWFZCFMVFNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(3-chlorophenoxy)propanoyl]-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-chlorophenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-({7-[2-(3-chlorophenoxy)propanoyl]-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: 12.540181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2040372
• LogD (pH = 7.4): 2.3721812
• Log P: 2.3748574
• 摩尔折射率: 123.4571 cm^3
• 极化性: 46.985233 Å^3
• 极化表面积: 84.42 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: 2.73
• LOG S: -5.43
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6