5-(methoxymethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 858000
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(sc(cc1)COC)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H21N3O2S/c1-11-15(14-5-6-18-7-12(14)8-19-11)9-20-17(21)16-4-3-13(23-16)10-22-2/h3-4,8,18H,5-7,9-10H2,1-2H3,(H,20,21)
• InChIKey: VNRWBHOLXIYVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.507121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8237748
• LogD (pH = 7.4): -0.2915322
• Log P: 1.2050679
• 摩尔折射率: 91.879 cm^3
• 极化性: 34.75612 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -0.9
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5