2-(dimethylamino)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 404914
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(C(=O)NCc2c(cc3c(c2)OCCO3)OC)N(C)C)cc(ccc1)C
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C21H26N2O4/c1-14-6-5-7-15(10-14)20(23(2)3)21(24)22-13-16-11-18-19(12-17(16)25-4)27-9-8-26-18/h5-7,10-12,20H,8-9,13H2,1-4H3,(H,22,24)
• InChIKey: HVGKWMWZQUNKKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.884204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7585043
• LogD (pH = 7.4): 2.3332949
• Log P: 2.6146715
• 摩尔折射率: 104.2239 cm^3
• 极化性: 40.44641 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.45
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6