N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 398613
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1=C(CC(O1)C(=O)NCc1c2c(cnc1C)CNCC2)C(C)C
• Canonical SMILES: O=C(C1ON=C(C1)C(C)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H24N4O2/c1-10(2)15-6-16(23-21-15)17(22)20-9-14-11(3)19-8-12-7-18-5-4-13(12)14/h8,10,16,18H,4-7,9H2,1-3H3,(H,20,22)
• InChIKey: WXXFROMTZUOUIU-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]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.81305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0164092
• LogD (pH = 7.4): -0.47802445
• Log P: 1.0186654
• 摩尔折射率: 87.9941 cm^3
• 极化性: 34.068504 Å^3
• 极化表面积: 75.61 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -0.61
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 4