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

• ChemBase编号: 559947
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: O1c2c(CC(C1)CNC(=O)CCc1cc(c(cc1)OC)OC)cccc2OC
• Canonical SMILES: COc1cc(CCC(=O)NCC2COc3c(C2)cccc3OC)ccc1OC
• InChI: InChI=1S/C22H27NO5/c1-25-18-9-7-15(12-20(18)27-3)8-10-21(24)23-13-16-11-17-5-4-6-19(26-2)22(17)28-14-16/h4-7,9,12,16H,8,10-11,13-14H2,1-3H3,(H,23,24)
• InChIKey: HWDROFOKKVGZQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.31498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7877421
• LogD (pH = 7.4): 2.7877421
• Log P: 2.7877421
• 摩尔折射率: 106.5471 cm^3
• 极化性: 41.527214 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.55
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 8