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

• ChemBase编号: 413403
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N2CCN(CCC2)C)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCCN(CC1)C
• InChI: InChI=1S/C19H27N5O2/c1-3-5-16-12-17(26-22-16)14-21-19(25)15-6-7-18(20-13-15)24-9-4-8-23(2)10-11-24/h6-7,12-13H,3-5,8-11,14H2,1-2H3,(H,21,25)
• InChIKey: FJOJRIWWXXPEQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.270914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1057818
• LogD (pH = 7.4): 0.65973526
• Log P: 1.7249647
• 摩尔折射率: 103.2853 cm^3
• 极化性: 38.12296 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.35
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4