N-(2,3-dimethylphenyl)-2-{[(4-phenyloxan-4-yl)methyl]amino}acetamide

• ChemBase编号: 522543
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(NC(=O)CNCC2(c3ccccc3)CCOCC2)c(c(ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CNCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-17-7-6-10-20(18(17)2)24-21(25)15-23-16-22(11-13-26-14-12-22)19-8-4-3-5-9-19/h3-10,23H,11-16H2,1-2H3,(H,24,25)
• InChIKey: BLWUVACFJABGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-2-{[(4-phenyloxan-4-yl)methyl]amino}acetamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-2-{[(4-phenyloxan-4-yl)methyl]amino}acetamide
• 别名: N-(2,3-dimethylphenyl)-2-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.7
• LOG S: -4.07
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.72911334
• LogD (pH = 7.4): 2.3057745
• Log P: 3.6798413
• 摩尔折射率: 106.9243 cm^3
• 极化性: 40.805626 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
• Acid pKa: 13.656711
• 质子受体: 3
• 质子供体: 2