1-[(3S)-1-benzylpyrrolidin-3-yl]-1-methyl-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)urea

• ChemBase编号: 461108
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(=O)n(c2c(o1)ccc(NC(=O)N([C@@H]1CN(CC1)Cc1ccccc1)C)c2)C
• Canonical SMILES: O=C(N([C@H]1CCN(C1)Cc1ccccc1)C)Nc1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C21H24N4O3/c1-23(17-10-11-25(14-17)13-15-6-4-3-5-7-15)20(26)22-16-8-9-19-18(12-16)24(2)21(27)28-19/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,22,26)/t17-/m0/s1
• InChIKey: BWHDUKOAMBRIEC-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-1-benzylpyrrolidin-3-yl]-1-methyl-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)urea
• IUPAC传统名: 1-[(3S)-1-benzylpyrrolidin-3-yl]-1-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)urea
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-N-methyl-N'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.40219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56948304
• LogD (pH = 7.4): 1.1933773
• Log P: 2.2385292
• 摩尔折射率: 107.9115 cm^3
• 极化性: 40.76302 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.98
• LOG S: -3.67
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 4