N-({3-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 739614
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(N(Cc1cc(CN(C)C)ccc1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CN(Cc1cccc(c1)CN(C(=O)c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C20H24N2O3/c1-21(2)13-15-5-4-6-16(11-15)14-22(3)20(23)17-7-8-18-19(12-17)25-10-9-24-18/h4-8,11-12H,9-10,13-14H2,1-3H3
• InChIKey: SQSHWAWEMBCJFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-({3-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-{3-[(dimethylamino)methyl]benzyl}-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7000751
• LogD (pH = 7.4): 0.9351097
• Log P: 2.4502406
• 摩尔折射率: 99.0425 cm^3
• 极化性: 37.786644 Å^3
• 极化表面积: 42.01 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: 2.79
• LOG S: -2.65
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4