2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide

• ChemBase编号: 462755
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(C(C)C)cccc1C)NC(=O)CNCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Nc1c(C)cccc1C(C)C)CNCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H26N2O3/c1-14(2)17-8-6-7-15(3)21(17)23-20(24)12-22-11-16-13-25-18-9-4-5-10-19(18)26-16/h4-10,14,16,22H,11-13H2,1-3H3,(H,23,24)
• InChIKey: IRAFSBDYNMANBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: 2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-(2-isopropyl-6-methylphenyl)acetamide
• 别名: 2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-(2-isopropyl-6-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.660638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.576786
• LogD (pH = 7.4): 3.290976
• Log P: 3.8524578
• 摩尔折射率: 103.0039 cm^3
• 极化性: 39.690422 Å^3
• 极化表面积: 59.59 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: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.32
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6