8-methoxy-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 540957
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(c(cnc1)CNC(=O)C1Cc2c(OC1)c(OC)ccc2)CC(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)10-22-12-20-8-16(22)9-21-19(23)15-7-14-5-4-6-17(24-3)18(14)25-11-15/h4-6,8,12-13,15H,7,9-11H2,1-3H3,(H,21,23)
• InChIKey: OYXNZUUPEKWOMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.111216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4564445
• LogD (pH = 7.4): 1.8991984
• Log P: 1.9317293
• 摩尔折射率: 95.7856 cm^3
• 极化性: 36.90721 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.01
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6