8-methoxy-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 384896
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: C1(C(=O)N(Cc2nccs2)CCOC)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COCCN(C(=O)C1COc2c(C1)cccc2OC)Cc1nccs1
• InChI: InChI=1S/C18H22N2O4S/c1-22-8-7-20(11-16-19-6-9-25-16)18(21)14-10-13-4-3-5-15(23-2)17(13)24-12-14/h3-6,9,14H,7-8,10-12H2,1-2H3
• InChIKey: MHGHHKKDIPNODC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5706851
• LogD (pH = 7.4): 1.5708764
• Log P: 1.5708787
• 摩尔折射率: 94.788 cm^3
• 极化性: 36.84499 Å^3
• 极化表面积: 60.89 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: 2.69
• LOG S: -4.14
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7