3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-6-(1,3-thiazole-4-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 606656
• 分子式: C25H22N4O3S
• 平均质量: 458.53218
• 单一同位素质量: 458.14126158
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1ncsc1)C2)c1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCc2n(c1=O)Cc1ccccn1)C(=O)c1cscn1
• InChI: InChI=1S/C25H22N4O3S/c1-32-20-7-4-5-17(11-20)21-12-18-13-28(25(31)22-15-33-16-27-22)10-8-23(18)29(24(21)30)14-19-6-2-3-9-26-19/h2-7,9,11-12,15-16H,8,10,13-14H2,1H3
• InChIKey: WHTZWPGHLACYCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-6-(1,3-thiazole-4-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-6-(1,3-thiazole-4-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-methoxyphenyl)-1-(2-pyridinylmethyl)-6-(1,3-thiazol-4-ylcarbonyl)-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): 1.852734
• LogD (pH = 7.4): 1.8697535
• Log P: 1.8699752
• 摩尔折射率: 127.3193 cm^3
• 极化性: 47.67983 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -4.62
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4