7-({[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)-4-methyl-2H-chromen-2-one

• ChemBase编号: 474602
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(Cc1cnccc1)CCCn1cncc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CN(Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C23H24N4O2/c1-18-12-23(28)29-22-13-19(5-6-21(18)22)15-27(16-20-4-2-7-24-14-20)10-3-9-26-11-8-25-17-26/h2,4-8,11-14,17H,3,9-10,15-16H2,1H3
• InChIKey: ODUNCCDKHGUXAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-({[3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)-4-methylchromen-2-one
• 别名: 7-{[[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino]methyl}-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6834043
• LogD (pH = 7.4): 1.5551952
• Log P: 2.4978383
• 摩尔折射率: 113.6349 cm^3
• 极化性: 43.291786 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -1.66
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 8