4-methyl-7-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)-2H-chromen-2-one

• ChemBase编号: 644725
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: n1c(noc1CN(Cc1cc2oc(=O)cc(c2cc1)C)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1onc(n1)c1ccccc1)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H21N3O3/c1-3-11-26(15-21-24-23(25-29-21)18-7-5-4-6-8-18)14-17-9-10-19-16(2)12-22(27)28-20(19)13-17/h3-10,12-13H,1,11,14-15H2,2H3
• InChIKey: SRVURGFYTXRQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)chromen-2-one
• 别名: 7-({allyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8388443
• LogD (pH = 7.4): 4.694414
• Log P: 4.7300596
• 摩尔折射率: 123.5028 cm^3
• 极化性: 43.009937 Å^3
• 极化表面积: 68.46 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: 3.74
• LOG S: -4.21
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 7