N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-(4-propyl-1,4-diazepan-1-yl)pyridine-3-carboxamide

• ChemBase编号: 612575
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N2CCN(CCC2)CCC)cc1
• Canonical SMILES: CCCN1CCCN(CC1)c1ccc(cn1)C(=O)NCc1onc(c1)CCC
• InChI: InChI=1S/C21H31N5O2/c1-3-6-18-14-19(28-24-18)16-23-21(27)17-7-8-20(22-15-17)26-11-5-10-25(9-4-2)12-13-26/h7-8,14-15H,3-6,9-13,16H2,1-2H3,(H,23,27)
• InChIKey: ZIPDHMFJASRXGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.270916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5992479
• LogD (pH = 7.4): 1.0019417
• Log P: 2.604295
• 摩尔折射率: 112.5579 cm^3
• 极化性: 41.79905 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.16
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4