N-methyl-3-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)pyridin-2-amine

• ChemBase编号: 720915
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(noc1CN(Cc1c(nccc1)NC)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1cccnc1NC)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-3-12-24(13-16-10-7-11-21-18(16)20-2)14-17-22-19(23-25-17)15-8-5-4-6-9-15/h3-11H,1,12-14H2,2H3,(H,20,21)
• InChIKey: PNZAQYDWZFCVIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)pyridin-2-amine
• IUPAC传统名: N-methyl-3-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)pyridin-2-amine
• 别名: 3-({allyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9667683
• LogD (pH = 7.4): 3.636631
• Log P: 3.6532521
• 摩尔折射率: 112.0806 cm^3
• 极化性: 37.886456 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.15
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 8