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

• ChemBase编号: 519035
• 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)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C18H23N3O3/c1-13-19-6-7-21(13)9-8-20(2)18(22)15-10-14-4-5-16(23-3)11-17(14)24-12-15/h4-7,11,15H,8-10,12H2,1-3H3
• InChIKey: TWMWFCONXULVFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]chromane-3-carboxamide

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: 35.073273 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: 0.99
• LOG S: -2.45
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5