N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 371338
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: O1c2c(CC(C1)CNC(=O)CCCN1C(=O)CCC1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C19H26N2O4/c1-24-16-6-2-5-15-11-14(13-25-19(15)16)12-20-17(22)7-3-9-21-10-4-8-18(21)23/h2,5-6,14H,3-4,7-13H2,1H3,(H,20,22)
• InChIKey: KWHANMMIXMNRDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.513969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69524574
• LogD (pH = 7.4): 0.6952459
• Log P: 0.6952459
• 摩尔折射率: 94.3477 cm^3
• 极化性: 36.601208 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.61
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7