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

• ChemBase编号: 362259
• 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(N2[C@H](CO)CCC2)cc1)C
• Canonical SMILES: OC[C@@H]1CCCN1c1ccc(cn1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H26N4O3/c1-13-17(14(2)26-22-13)6-3-9-20-19(25)15-7-8-18(21-11-15)23-10-4-5-16(23)12-24/h7-8,11,16,24H,3-6,9-10,12H2,1-2H3,(H,20,25)/t16-/m0/s1
• InChIKey: YYAHUEARSHZOOE-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3813338
• LogD (pH = 7.4): 1.4599264
• Log P: 1.4610336
• 摩尔折射率: 101.2736 cm^3
• 极化性: 37.165 Å^3
• 极化表面积: 91.49 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: 2
• Log P: 1.29
• LOG S: -5.12
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7