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

• ChemBase编号: 843604
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(C(=O)N(CCn2c(ncc2)C)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C18H23N3O3/c1-13-19-7-8-21(13)10-9-20(2)18(22)15-11-14-5-4-6-16(23-3)17(14)24-12-15/h4-8,15H,9-12H2,1-3H3
• InChIKey: GDDWVHGKMFQQGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17972378
• LogD (pH = 7.4): 0.95006627
• Log P: 1.1914136
• 摩尔折射率: 90.9777 cm^3
• 极化性: 35.074783 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.47
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5