3-(1-benzothiophen-3-yl)-1-methyl-6-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 582788
• 分子式: C23H22N2O4S
• 平均质量: 422.49678
• 单一同位素质量: 422.13002819
• SMILES: c1(c(=O)n(c2c(c1)CN(C(=O)C1=C(OCCO1)C)CC2)C)c1csc2c1cccc2
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCc2c(C1)cc(c(=O)n2C)c1csc2c1cccc2
• InChI: InChI=1S/C23H22N2O4S/c1-14-21(29-10-9-28-14)23(27)25-8-7-19-15(12-25)11-17(22(26)24(19)2)18-13-30-20-6-4-3-5-16(18)20/h3-6,11,13H,7-10,12H2,1-2H3
• InChIKey: GVTXNKGYMKYARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-3-yl)-1-methyl-6-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(1-benzothiophen-3-yl)-1-methyl-6-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(1-benzothien-3-yl)-1-methyl-6-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1902726
• LogD (pH = 7.4): 1.1902732
• Log P: 1.1902732
• 摩尔折射率: 118.7011 cm^3
• 极化性: 45.080902 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.28
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2