N-({7-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide

• ChemBase编号: 748050
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c1(CC(=O)N2Cc3c(c(CNC(=O)Cc4sccc4)c(nc3)C)CC2)c(onc1C)C
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C23H26N4O3S/c1-14-21(12-25-22(28)9-18-5-4-8-31-18)19-6-7-27(13-17(19)11-24-14)23(29)10-20-15(2)26-30-16(20)3/h4-5,8,11H,6-7,9-10,12-13H2,1-3H3,(H,25,28)
• InChIKey: QICHEEYCUFMIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-({7-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide
• 别名: N-({7-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.7295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1458913
• LogD (pH = 7.4): 1.3141018
• Log P: 1.3167762
• 摩尔折射率: 120.0502 cm^3
• 极化性: 44.99347 Å^3
• 极化表面积: 88.33 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: 2.43
• LOG S: -5.22
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6