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

• ChemBase编号: 583553
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)C2Cc3c(OC2)cc(cc3)OC)cccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C22H23N3O3/c1-15-23-9-10-25(15)20-6-4-3-5-17(20)13-24-22(26)18-11-16-7-8-19(27-2)12-21(16)28-14-18/h3-10,12,18H,11,13-14H2,1-2H3,(H,24,26)
• InChIKey: CQDKCJPHUIDZCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.216477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.596837
• LogD (pH = 7.4): 2.4148512
• Log P: 2.5484483
• 摩尔折射率: 116.7015 cm^3
• 极化性: 41.647976 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 2.53
• LOG S: -4.11
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5