5-(2-{[(5-propyl-1,2-oxazol-3-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxamide

• ChemBase编号: 355574
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: c1(noc(c1)CCC)C(=O)NCC1Oc2c(c3cc(C(=O)N)cnc3)cccc2C1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC1Cc2c(O1)c(ccc2)c1cncc(c1)C(=O)N
• InChI: InChI=1S/C22H22N4O4/c1-2-4-16-9-19(26-30-16)22(28)25-12-17-8-13-5-3-6-18(20(13)29-17)14-7-15(21(23)27)11-24-10-14/h3,5-7,9-11,17H,2,4,8,12H2,1H3,(H2,23,27)(H,25,28)
• InChIKey: GZYWEPWHHCAZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(5-propyl-1,2-oxazol-3-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxamide
• IUPAC传统名: 5-(2-{[(5-propyl-1,2-oxazol-3-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxamide
• 别名: 5-[2-({[(5-propyl-3-isoxazolyl)carbonyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.3511505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.986915
• LogD (pH = 7.4): 1.9884849
• Log P: 1.9885087
• 摩尔折射率: 110.9675 cm^3
• 极化性: 42.56321 Å^3
• 极化表面积: 120.34 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: 2
• Log P: 2.66
• LOG S: -5.77
• 极化表面积: 120.34 Å^2
• 可自由旋转的化学键: 5