N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 380242
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: n1c(onc1CNC(=O)C1Oc2c(N(C1)C)cccc2)c1occc1
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H16N4O4/c1-21-10-14(24-12-6-3-2-5-11(12)21)16(22)18-9-15-19-17(25-20-15)13-7-4-8-23-13/h2-8,14H,9-10H2,1H3,(H,18,22)
• InChIKey: FBUAPGWZIBADIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.000336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0721438
• LogD (pH = 7.4): 2.0721483
• Log P: 2.0721586
• 摩尔折射率: 99.7615 cm^3
• 极化性: 33.761303 Å^3
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.33
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 4