N-({7-[3-(1H-indol-3-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 389374
• 分子式: C27H28N4O2S
• 平均质量: 472.60182
• 单一同位素质量: 472.19329716
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N4O2S/c1-18-24(15-30-26(32)12-19-9-11-34-17-19)22-8-10-31(16-21(22)14-28-18)27(33)7-6-20-13-29-25-5-3-2-4-23(20)25/h2-5,9,11,13-14,17,29H,6-8,10,12,15-16H2,1H3,(H,30,32)
• InChIKey: MXZTZPYARCFFGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(1H-indol-3-yl)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-[3-(1H-indol-3-yl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• 别名: N-({7-[3-(1H-indol-3-yl)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: 15.081955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8613527
• LogD (pH = 7.4): 3.0295167
• Log P: 3.0321906
• 摩尔折射率: 134.7704 cm^3
• 极化性: 52.48314 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -6.42
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7