6-[2-(2-methylpropyl)morpholin-4-yl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 523563
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CC(OCC2)CC(C)C)cc1)C(C)C
• Canonical SMILES: CC(CC1OCCN(C1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C20H29N5O3/c1-13(2)9-16-12-25(7-8-27-16)18-6-5-15(10-21-18)19(26)22-11-17-23-20(14(3)4)28-24-17/h5-6,10,13-14,16H,7-9,11-12H2,1-4H3,(H,22,26)
• InChIKey: QJXUQIDVHVBPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2-methylpropyl)morpholin-4-yl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[2-(2-methylpropyl)morpholin-4-yl]pyridine-3-carboxamide
• 别名: 6-(2-isobutylmorpholin-4-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.184314
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2495005
• LogD (pH = 7.4): 3.3299153
• Log P: 3.3310483
• 摩尔折射率: 108.1667 cm^3
• 极化性: 40.132942 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.16
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 7