N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 440934
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: s1c(C(=O)NCc2c3c(cnc2C)CNCC3)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H23N3O2S/c1-12-15(14-6-7-20-9-13(14)10-21-12)11-22-19(23)18-5-4-17(25-18)16-3-2-8-24-16/h4-5,10,16,20H,2-3,6-9,11H2,1H3,(H,22,23)
• InChIKey: WDQOXLILYOCYCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.544729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3582103
• LogD (pH = 7.4): 0.17403233
• Log P: 1.6706325
• 摩尔折射率: 99.0902 cm^3
• 极化性: 37.708145 Å^3
• 极化表面积: 63.25 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: 2
• Log P: 0.9
• LOG S: -1.27
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4