{2-[3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}urea

• ChemBase编号: 383847
• 分子式: C23H24N4O3S
• 平均质量: 436.52666
• 单一同位素质量: 436.15691165
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C(=O)CNC(=O)N)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1scc2
• InChI: InChI=1S/C23H24N4O3S/c24-23(30)25-11-20(28)26-8-6-19-16(13-26)10-18(22(29)27(19)12-14-4-5-14)17-3-1-2-15-7-9-31-21(15)17/h1-3,7,9-10,14H,4-6,8,11-13H2,(H3,24,25,30)
• InChIKey: CVNOBAHFUXGZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoethylurea
• 别名: N-{2-[3-(1-benzothien-7-yl)-1-(cyclopropylmethyl)-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6(2H)-yl]-2-oxoethyl}urea

理论计算性质

JChem

• Acid pKa: 14.758913
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7583296
• LogD (pH = 7.4): 0.7583296
• Log P: 0.7583296
• 摩尔折射率: 120.178 cm^3
• 极化性: 46.283436 Å^3
• 极化表面积: 95.74 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: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -4.35
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 5