(2H-1,3-benzodioxol-4-ylmethyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 780527
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1c(noc1CN(Cc1c2OCOc2ccc1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1cccc2c1OCO2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-2-11-23(12-16-9-6-10-17-19(16)25-14-24-17)13-18-21-20(22-26-18)15-7-4-3-5-8-15/h2-10H,1,11-14H2
• InChIKey: HQVGBXZKKVDRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-ylamine
• 别名: N-(1,3-benzodioxol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9311132
• LogD (pH = 7.4): 4.3809447
• Log P: 4.39113
• 摩尔折射率: 109.4971 cm^3
• 极化性: 38.259125 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.76
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7