7-methoxy-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 333932
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: n1oc(cc1CC(C)C)CNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1onc(c1)CC(C)C
• InChI: InChI=1S/C19H24N2O4/c1-12(2)6-15-8-17(25-21-15)10-20-19(22)14-7-13-4-5-16(23-3)9-18(13)24-11-14/h4-5,8-9,12,14H,6-7,10-11H2,1-3H3,(H,20,22)
• InChIKey: QQMXZFCCKBUCBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(3-isobutylisoxazol-5-yl)methyl]-7-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.184471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5102563
• LogD (pH = 7.4): 2.5102587
• Log P: 2.5102594
• 摩尔折射率: 93.9999 cm^3
• 极化性: 36.09081 Å^3
• 极化表面积: 73.59 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: 2.25
• LOG S: -3.63
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6