2-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase编号: 455902
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N(C(=O)CNCc1cc2c(OCCC2)cc1)C(c1ccc(cc1)C)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CNCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C21H26N2O2/c1-15-5-8-18(9-6-15)16(2)23-21(24)14-22-13-17-7-10-20-19(12-17)4-3-11-25-20/h5-10,12,16,22H,3-4,11,13-14H2,1-2H3,(H,23,24)
• InChIKey: ILYPKTUIWVKYIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC传统名: 2-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide
• 别名: 2-[(3,4-dihydro-2H-chromen-6-ylmethyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.403677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8330653
• LogD (pH = 7.4): 2.5636723
• Log P: 3.4075668
• 摩尔折射率: 100.5559 cm^3
• 极化性: 39.02944 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: 3.77
• LOG S: -4.89
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6