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

• ChemBase编号: 539312
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: n1c(noc1CN(Cc1c2c([nH]cc2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1cccc2c1cc[nH]2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N4O/c1-23(12-15-8-5-9-17-16(15)10-11-20-17)13-18-21-19(22-24-18)14-6-3-2-4-7-14/h2-11,20H,12-13H2,1H3
• InChIKey: NBXWGOHGHGYCDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.340807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2034261
• LogD (pH = 7.4): 3.7958972
• Log P: 4.0923824
• 摩尔折射率: 105.654 cm^3
• 极化性: 37.61135 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.17
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5