7-{[ethyl(oxan-4-ylmethyl)amino]methyl}-4-methyl-2H-chromen-2-one

• ChemBase编号: 783334
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(CC1CCOCC1)CC)C
• Canonical SMILES: CCN(Cc1ccc2c(c1)oc(=O)cc2C)CC1CCOCC1
• InChI: InChI=1S/C19H25NO3/c1-3-20(12-15-6-8-22-9-7-15)13-16-4-5-17-14(2)10-19(21)23-18(17)11-16/h4-5,10-11,15H,3,6-9,12-13H2,1-2H3
• InChIKey: GXWWTASTSMSVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[ethyl(oxan-4-ylmethyl)amino]methyl}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-{[ethyl(oxan-4-ylmethyl)amino]methyl}-4-methylchromen-2-one
• 别名: 7-{[ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6197294
• LogD (pH = 7.4): 0.52539897
• Log P: 2.8027458
• 摩尔折射率: 92.4154 cm^3
• 极化性: 35.598545 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 3.15
• LOG S: -3.18
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5