8-methoxy-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 361254
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: C1(C(=O)N(CCOc2cc(OC)ccc2)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc(c1)OCCN(C(=O)C1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C21H25NO5/c1-22(10-11-26-18-8-5-7-17(13-18)24-2)21(23)16-12-15-6-4-9-19(25-3)20(15)27-14-16/h4-9,13,16H,10-12,14H2,1-3H3
• InChIKey: GUHMQGCZRSBWKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6478002
• LogD (pH = 7.4): 2.6478002
• Log P: 2.6478002
• 摩尔折射率: 101.6119 cm^3
• 极化性: 39.689392 Å^3
• 极化表面积: 57.23 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: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.27
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7