N-({7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 509214
• 分子式: C26H28ClN3O3S
• 平均质量: 498.03682
• 单一同位素质量: 497.15399045
• SMILES: N1(C(=O)C(Oc2c(cc(cc2)Cl)C)C)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)C(Oc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C26H28ClN3O3S/c1-16-10-21(27)4-5-24(16)33-18(3)26(32)30-8-6-22-20(14-30)12-28-17(2)23(22)13-29-25(31)11-19-7-9-34-15-19/h4-5,7,9-10,12,15,18H,6,8,11,13-14H2,1-3H3,(H,29,31)
• InChIKey: IVVDWBBSULFNJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-({7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• 别名: N-({7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.018648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6868193
• LogD (pH = 7.4): 3.8549802
• Log P: 3.8576539
• 摩尔折射率: 134.663 cm^3
• 极化性: 51.609627 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -6.36
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7