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

• ChemBase编号: 653892
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N2CCCC2)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCC1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H24N4O2/c1-13-16(14(2)24-21-13)6-5-9-19-18(23)15-7-8-17(20-12-15)22-10-3-4-11-22/h7-8,12H,3-6,9-11H2,1-2H3,(H,19,23)
• InChIKey: GXALVQGMECWWSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.616124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0016258
• LogD (pH = 7.4): 2.0901058
• Log P: 2.0913684
• 摩尔折射率: 95.3111 cm^3
• 极化性: 34.68276 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.12
• LOG S: -5.32
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6