(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl){[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

• ChemBase编号: 569400
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CC1Oc2c(C1)cccc2)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C25H30N4O2/c1-18-9-8-14-29-21(23(26-24(18)29)25(30)28-12-6-3-7-13-28)17-27(2)16-20-15-19-10-4-5-11-22(19)31-20/h4-5,8-11,14,20H,3,6-7,12-13,15-17H2,1-2H3
• InChIKey: MVTMEDJGGSLEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl){[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl){[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• 别名: (2,3-dihydro-1-benzofuran-2-ylmethyl)methyl{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2813944
• LogD (pH = 7.4): 2.971258
• Log P: 3.4122827
• 摩尔折射率: 123.5716 cm^3
• 极化性: 46.564793 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5