3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-1-(2-methoxyethyl)-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 787565
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c1(=O)n(c2c(cc1CNCC1Oc3c(OC1)cccc3)cc(cc2)C)CCOC
• Canonical SMILES: COCCn1c(=O)c(CNCC2COc3c(O2)cccc3)cc2c1ccc(c2)C
• InChI: InChI=1S/C23H26N2O4/c1-16-7-8-20-17(11-16)12-18(23(26)25(20)9-10-27-2)13-24-14-19-15-28-21-5-3-4-6-22(21)29-19/h3-8,11-12,19,24H,9-10,13-15H2,1-2H3
• InChIKey: URMOQSPXTXWNGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-1-(2-methoxyethyl)-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-1-(2-methoxyethyl)-6-methylquinolin-2-one
• 别名: 3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-1-(2-methoxyethyl)-6-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.075525224
• LogD (pH = 7.4): 1.7925967
• Log P: 2.7427528
• 摩尔折射率: 111.7603 cm^3
• 极化性: 43.24245 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.07
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6