N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 775145
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(noc(c1)CCC)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: CCCc1onc(c1)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H20N2O3/c1-2-5-13-10-15(19-22-13)17(20)18-11-14-9-8-12-6-3-4-7-16(12)21-14/h3-4,6-7,10,14H,2,5,8-9,11H2,1H3,(H,18,20)/t14-/m1/s1
• InChIKey: ZQLDROSEKPKYOJ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.382203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.152884
• LogD (pH = 7.4): 3.1528802
• Log P: 3.1528842
• 摩尔折射率: 83.5108 cm^3
• 极化性: 31.449423 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.66
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5