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

• ChemBase编号: 385756
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: O1c2c(CC(C1)CNC(=O)CCCN1Cc3c(C1)cccc3)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O3/c1-27-21-9-4-8-18-12-17(16-28-23(18)21)13-24-22(26)10-5-11-25-14-19-6-2-3-7-20(19)15-25/h2-4,6-9,17H,5,10-16H2,1H3,(H,24,26)
• InChIKey: MLCSZHZZURIEBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.619505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1502353
• LogD (pH = 7.4): 1.9226002
• Log P: 2.7170491
• 摩尔折射率: 110.3484 cm^3
• 极化性: 42.803482 Å^3
• 极化表面积: 50.8 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: 2.9
• LOG S: -4.45
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7