3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-(1,2-oxazole-5-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 621366
• 分子式: C22H20ClN3O3
• 平均质量: 409.8655
• 单一同位素质量: 409.1193192
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1oncc1)C2)c1cc(Cl)ccc1)CC1CC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)c1ccno1
• InChI: InChI=1S/C22H20ClN3O3/c23-17-3-1-2-15(10-17)18-11-16-13-25(22(28)20-6-8-24-29-20)9-7-19(16)26(21(18)27)12-14-4-5-14/h1-3,6,8,10-11,14H,4-5,7,9,12-13H2
• InChIKey: LXRGQPZVHHRIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-(1,2-oxazole-5-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-(1,2-oxazole-5-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-(5-isoxazolylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.063899
• LogD (pH = 7.4): 2.0638993
• Log P: 2.0638993
• 摩尔折射率: 112.1525 cm^3
• 极化性: 41.36047 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -5.07
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4