2-(5-acetylthiophen-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase编号: 546640
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H21N3O2S/c1-11-16(15-3-4-19-7-14(15)8-20-11)9-21-18(23)6-13-5-17(12(2)22)24-10-13/h5,8,10,19H,3-4,6-7,9H2,1-2H3,(H,21,23)
• InChIKey: YDQGIMXPTMWSKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.621084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2941856
• LogD (pH = 7.4): -0.76194835
• Log P: 0.7346646
• 摩尔折射率: 94.982 cm^3
• 极化性: 36.169403 Å^3
• 极化表面积: 71.09 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: -0.45
• LOG S: -1.33
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5