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

• ChemBase编号: 776112
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: O1c2c(CC(C1)CNC(=O)CCN1C(=O)CCCCC1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C20H28N2O4/c1-25-17-7-5-6-16-12-15(14-26-20(16)17)13-21-18(23)9-11-22-10-4-2-3-8-19(22)24/h5-7,15H,2-4,8-14H2,1H3,(H,21,23)
• InChIKey: DYGPVDBJIDMFCK-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]-3-(2-oxoazepan-1-yl)propanamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.544043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2957219
• LogD (pH = 7.4): 1.295722
• Log P: 1.295722
• 摩尔折射率: 98.7947 cm^3
• 极化性: 38.437805 Å^3
• 极化表面积: 67.87 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: 1.94
• LOG S: -3.48
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6