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

• ChemBase编号: 581398
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(nnc(o1)C)CN(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C15H16N4O/c1-11-17-18-15(20-11)10-19(2)9-13-8-7-12-5-3-4-6-14(12)16-13/h3-8H,9-10H2,1-2H3
• InChIKey: KUDJGWDOQUCHMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.71
• LOG S: -1.61
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 77.3057 cm^3
• 极化性: 30.46009 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7697901
• LogD (pH = 7.4): 1.0508426
• Log P: 1.0559132