2-[cyclopentyl(methyl)amino]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 690077
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: O1c2c(CC(C1)CNC(=O)CN(C1CCCC1)C)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CN(C1CCCC1)C
• InChI: InChI=1S/C19H28N2O3/c1-21(16-7-3-4-8-16)12-18(22)20-11-14-10-15-6-5-9-17(23-2)19(15)24-13-14/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,20,22)
• InChIKey: MEMCAMISMJEVQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(methyl)amino]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-[cyclopentyl(methyl)amino]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: N~2~-cyclopentyl-N~1~-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 15.436728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76202536
• LogD (pH = 7.4): 0.9971626
• Log P: 2.0703766
• 摩尔折射率: 94.14 cm^3
• 极化性: 36.89735 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.73
• LOG S: -3.96
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6