4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6-ethyl-2H-chromen-2-one

• ChemBase编号: 741100
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CN(C1CC1)Cc1n(ccn1)C
• Canonical SMILES: CCc1ccc2c(c1)c(CN(C1CC1)Cc1nccn1C)cc(=O)o2
• InChI: InChI=1S/C20H23N3O2/c1-3-14-4-7-18-17(10-14)15(11-20(24)25-18)12-23(16-5-6-16)13-19-21-8-9-22(19)2/h4,7-11,16H,3,5-6,12-13H2,1-2H3
• InChIKey: ITTJQCHTHDZMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6-ethyl-2H-chromen-2-one
• IUPAC传统名: 4-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-6-ethylchromen-2-one
• 别名: 4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6-ethyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0367844
• LogD (pH = 7.4): 2.8009915
• Log P: 2.8371298
• 摩尔折射率: 97.9766 cm^3
• 极化性: 37.473957 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.24
• LOG S: -2.57
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6