2-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 226572
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c1(c(cc(cc1OC)NC(=O)Cc1cc2c(OC(CC2)(C)C)cc1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)Cc2ccc3c(c2)CCC(O3)(C)C)cc(c1OC)OC
• InChI: InChI=1S/C22H27NO5/c1-22(2)9-8-15-10-14(6-7-17(15)28-22)11-20(24)23-16-12-18(25-3)21(27-5)19(13-16)26-4/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,23,24)
• InChIKey: PYZZKMIICIRASO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: 2-(2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

登记号

• PubChem SID: 164282482
• PubChem CID: 71753734

理论计算性质

• Acid pKa: 13.690013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5962198
• LogD (pH = 7.4): 3.5962195
• Log P: 3.5962198
• 摩尔折射率: 108.4633 cm^3
• 极化性: 41.43906 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds