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

• ChemBase编号: 822707
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(c(C(C)C)cccc1C)NC(=O)CNCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Nc1c(C)cccc1C(C)C)CNCC1OCCc2c1cccc2
• InChI: InChI=1S/C22H28N2O2/c1-15(2)18-10-6-7-16(3)22(18)24-21(25)14-23-13-20-19-9-5-4-8-17(19)11-12-26-20/h4-10,15,20,23H,11-14H2,1-3H3,(H,24,25)
• InChIKey: ATBKZXHKMKIWRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.660639
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8775567
• LogD (pH = 7.4): 3.6062646
• Log P: 4.2549906
• 摩尔折射率: 106.9232 cm^3
• 极化性: 40.799183 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.14
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6