3-(2-chlorophenyl)-1-methyl-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 609528
• 分子式: C19H21ClN2OS
• 平均质量: 360.90084
• 单一同位素质量: 360.10631198
• SMILES: c1(c(=O)n(c2c(c1)CN(CC2)C1CCSC1)C)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1cc2CN(CCc2n(c1=O)C)C1CSCC1
• InChI: InChI=1S/C19H21ClN2OS/c1-21-18-6-8-22(14-7-9-24-12-14)11-13(18)10-16(19(21)23)15-4-2-3-5-17(15)20/h2-5,10,14H,6-9,11-12H2,1H3
• InChIKey: BJBGDFODPUGXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-methyl-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-chlorophenyl)-1-methyl-6-(thiolan-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-chlorophenyl)-1-methyl-6-(tetrahydro-3-thienyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.07281654
• LogD (pH = 7.4): 1.8385704
• Log P: 2.5544996
• 摩尔折射率: 103.691 cm^3
• 极化性: 39.332657 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.07
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 2