2-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-N-(2,4-dimethylphenyl)acetamide

• ChemBase编号: 737469
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: O1c2c(CC[C@@H]1CNCC(=O)Nc1c(cc(cc1)C)C)cccc2
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CNC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H24N2O2/c1-14-7-10-18(15(2)11-14)22-20(23)13-21-12-17-9-8-16-5-3-4-6-19(16)24-17/h3-7,10-11,17,21H,8-9,12-13H2,1-2H3,(H,22,23)/t17-/m1/s1
• InChIKey: QCUPWLXXHAUXEG-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-N-(2,4-dimethylphenyl)acetamide
• IUPAC传统名: 2-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-N-(2,4-dimethylphenyl)acetamide
• 别名: 2-{[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}-N-(2,4-dimethylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.959192
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2966982
• LogD (pH = 7.4): 3.0192387
• Log P: 3.9345233
• 摩尔折射率: 97.2707 cm^3
• 极化性: 37.102768 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.53
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5