1-methyl-6-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-3-(2-phenylethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 457212
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: n1(c2c(cc(c1=O)CCc1ccccc1)CN(Cc1sc(nc1)N1CCOCC1)CC2)C
• Canonical SMILES: Cn1c2CCN(Cc2cc(c1=O)CCc1ccccc1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C25H30N4O2S/c1-27-23-9-10-28(18-22-16-26-25(32-22)29-11-13-31-14-12-29)17-21(23)15-20(24(27)30)8-7-19-5-3-2-4-6-19/h2-6,15-16H,7-14,17-18H2,1H3
• InChIKey: ZFMVRAVMWVDNBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-3-(2-phenylethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-methyl-6-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-3-(2-phenylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-methyl-6-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.523621
• LogD (pH = 7.4): 2.9685075
• Log P: 3.1535647
• 摩尔折射率: 130.928 cm^3
• 极化性: 48.976227 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.39
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6