N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 709742
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCC1)CCCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C19H26N2O4/c1-24-16-7-6-15-10-14(13-25-17(15)11-16)12-20-18(22)4-2-8-21-9-3-5-19(21)23/h6-7,11,14H,2-5,8-10,12-13H2,1H3,(H,20,22)
• InChIKey: TWJNGWPKLWPPBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.502666
• 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: 36.599705 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: 1.0
• LOG S: -2.58
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7