2-[(2H-1,3-benzodioxol-4-ylmethyl)(methyl)amino]-1-(4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 738952
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: c1(c2OCOc2ccc1)CN(CC(=O)c1ccc(cc1)O)C
• Canonical SMILES: CN(Cc1cccc2c1OCO2)CC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C17H17NO4/c1-18(10-15(20)12-5-7-14(19)8-6-12)9-13-3-2-4-16-17(13)22-11-21-16/h2-8,19H,9-11H2,1H3
• InChIKey: PZRAERRPJYOXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-4-ylmethyl)(methyl)amino]-1-(4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-4-ylmethyl)(methyl)amino]-1-(4-hydroxyphenyl)ethanone
• 别名: 2-[(1,3-benzodioxol-4-ylmethyl)(methyl)amino]-1-(4-hydroxyphenyl)ethanone

理论计算性质

JChem

• Acid pKa: 7.740716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8749561
• LogD (pH = 7.4): 2.2847314
• Log P: 2.353566
• 摩尔折射率: 82.2502 cm^3
• 极化性: 31.932102 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.15
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5