3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase编号: 520017
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1nc2c(n1CCC(=O)N(Cc1cc(no1)c1ccccc1)C)cccc2
• Canonical SMILES: CN(C(=O)CCn1nnc2c1cccc2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c1-24(14-16-13-18(22-27-16)15-7-3-2-4-8-15)20(26)11-12-25-19-10-6-5-9-17(19)21-23-25/h2-10,13H,11-12,14H2,1H3
• InChIKey: JTLUFVDDDSREAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• 别名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8224547
• LogD (pH = 7.4): 2.822459
• Log P: 2.8224592
• 摩尔折射率: 112.37 cm^3
• 极化性: 40.721256 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.4
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6