3-[(3S)-1-benzylpyrrolidin-3-yl]-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 503176
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(c2cc(NC(=O)N[C@@H]3CN(Cc4ccccc4)CC3)ccc2OCC1=O)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)CO2)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-24-18-11-16(7-8-19(18)28-14-20(24)26)22-21(27)23-17-9-10-25(13-17)12-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-14H2,1H3,(H2,22,23,27)/t17-/m0/s1
• InChIKey: JNFMAQJYGVSXMP-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S)-1-benzylpyrrolidin-3-yl]-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-[(3S)-1-benzylpyrrolidin-3-yl]-1-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)urea
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.831782
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2314105
• LogD (pH = 7.4): 0.54236335
• Log P: 1.4378405
• 摩尔折射率: 107.5757 cm^3
• 极化性: 40.770813 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.6
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4