1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

• ChemBase编号: 743972
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c12nn(nc1cccc2NC(=O)N([C@@H]1[C@@H](O)COC1)CC)C
• Canonical SMILES: CCN(C(=O)Nc1cccc2c1nn(n2)C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C14H19N5O3/c1-3-19(11-7-22-8-12(11)20)14(21)15-9-5-4-6-10-13(9)17-18(2)16-10/h4-6,11-12,20H,3,7-8H2,1-2H3,(H,15,21)/t11-,12-/m0/s1
• InChIKey: XIYANIHUSRJKGI-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea
• IUPAC传统名: 1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(2-methyl-1,2,3-benzotriazol-4-yl)urea
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N'-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.3695135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40583888
• LogD (pH = 7.4): 0.40579548
• Log P: 0.40583977
• 摩尔折射率: 92.3851 cm^3
• 极化性: 31.367699 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.69
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3