[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine

• ChemBase编号: 435873
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1c(cc2c(c1)OCCCO2)OC)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C21H25N3O3/c1-15-17(24-8-5-4-7-21(24)22-15)14-23(2)13-16-11-19-20(12-18(16)25-3)27-10-6-9-26-19/h4-5,7-8,11-12H,6,9-10,13-14H2,1-3H3
• InChIKey: QBNRBMVLHVBPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• 别名: 1-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.08871031
• LogD (pH = 7.4): 1.6984161
• Log P: 1.8922116
• 摩尔折射率: 105.8467 cm^3
• 极化性: 40.355442 Å^3
• 极化表面积: 48.23 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: 3.34
• LOG S: -3.72
• 极化表面积: 48.23 Å^2
• 可自由旋转的化学键: 5