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

• ChemBase编号: 366306
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: O1c2c(CC(C1)Cc1cc(C(=O)NC)ccc1)cccc2OC
• Canonical SMILES: CNC(=O)c1cccc(c1)CC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C19H21NO3/c1-20-19(21)16-7-3-5-13(10-16)9-14-11-15-6-4-8-17(22-2)18(15)23-12-14/h3-8,10,14H,9,11-12H2,1-2H3,(H,20,21)
• InChIKey: CERQATRCUMEPCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.968728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.160022
• LogD (pH = 7.4): 3.1600223
• Log P: 3.1600223
• 摩尔折射率: 90.0377 cm^3
• 极化性: 34.271843 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.24
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4