N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 405267
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1c2c(OCC1=O)cc(C(=O)NCC1CN(CC(C)C)CCC1)cc2
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)c1ccc2c(c1)OCC(=O)N2)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)10-22-7-3-4-14(11-22)9-20-19(24)15-5-6-16-17(8-15)25-12-18(23)21-16/h5-6,8,13-14H,3-4,7,9-12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: HKEORNGNFHDTDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-[(1-isobutylpiperidin-3-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.378045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.832562
• LogD (pH = 7.4): -0.7494512
• Log P: 1.4308757
• 摩尔折射率: 98.7147 cm^3
• 极化性: 37.208534 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.52
• LOG S: -3.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5