4-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 469551
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(c2cc(C(=O)NCCC3OCCN(C3)C)ccc2OCC1=O)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C17H23N3O4/c1-19-7-8-23-13(10-19)5-6-18-17(22)12-3-4-15-14(9-12)20(2)16(21)11-24-15/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,18,22)
• InChIKey: YKEDXRIZCREEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 4-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-3-oxo-2H-1,4-benzoxazine-6-carboxamide
• 别名: 4-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.753191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0810356
• LogD (pH = 7.4): -0.5963532
• Log P: -0.38713276
• 摩尔折射率: 89.5453 cm^3
• 极化性: 34.251778 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.04
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4