{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 837658
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(CC1OCCOC1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)CC1COCCO1
• InChI: InChI=1S/C22H32N4O3/c1-17-7-10-26-19(15-24(2)14-18-16-28-11-12-29-18)21(23-20(26)13-17)22(27)25-8-5-3-4-6-9-25/h7,10,13,18H,3-6,8-9,11-12,14-16H2,1-2H3
• InChIKey: PVQOCNLSHKZVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10873412
• LogD (pH = 7.4): 1.6535791
• Log P: 1.9074373
• 摩尔折射率: 114.4288 cm^3
• 极化性: 43.29159 Å^3
• 极化表面积: 59.31 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: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -1.4
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5