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

• ChemBase编号: 849602
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C19H21N3O2/c1-13-9-19(23)24-17-10-14(3-6-16(13)17)11-22(15-4-5-15)12-18-20-7-8-21(18)2/h3,6-10,15H,4-5,11-12H2,1-2H3
• InChIKey: MRPATHMZEBSNSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-4-methylchromen-2-one
• 别名: 7-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-4-methyl-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): 1.3192987
• LogD (pH = 7.4): 2.3219552
• Log P: 2.3925612
• 摩尔折射率: 93.3756 cm^3
• 极化性: 35.70653 Å^3
• 极化表面积: 47.36 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: 2.51
• LOG S: -2.69
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5