3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 854620
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)N[C@@H]1[C@H](CN(C1)C)OCC)cc2)C
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc2c(c1)OCC(=O)N2C)C
• InChI: InChI=1S/C17H24N4O4/c1-4-24-15-9-20(2)8-12(15)19-17(23)18-11-5-6-13-14(7-11)25-10-16(22)21(13)3/h5-7,12,15H,4,8-10H2,1-3H3,(H2,18,19,23)/t12-,15-/m0/s1
• InChIKey: OVZSDTKSJDUCDS-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC传统名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)urea
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.268706
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1626973
• LogD (pH = 7.4): -0.45607615
• Log P: 0.023007074
• 摩尔折射率: 93.56 cm^3
• 极化性: 35.602947 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 0.76
• LOG S: -2.39
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4