N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-[methyl(oxolan-3-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 512022
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N(C2CCOC2)C)cc1)C
• Canonical SMILES: CN(c1ccc(cn1)C(=O)NCCCc1c(C)noc1C)C1CCOC1
• InChI: InChI=1S/C19H26N4O3/c1-13-17(14(2)26-22-13)5-4-9-20-19(24)15-6-7-18(21-11-15)23(3)16-8-10-25-12-16/h6-7,11,16H,4-5,8-10,12H2,1-3H3,(H,20,24)
• InChIKey: LJSZWNJEDNCKQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-[methyl(oxolan-3-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-[methyl(oxolan-3-yl)amino]pyridine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-[methyl(tetrahydro-3-furanyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.611527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5013641
• LogD (pH = 7.4): 1.5856019
• Log P: 1.5867974
• 摩尔折射率: 101.3802 cm^3
• 极化性: 37.235535 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.82
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7