(2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

• ChemBase编号: 360714
• 分子式: C22H24N6O3
• 平均质量: 420.46436
• 单一同位素质量: 420.19098866
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1cc2c(non2)cc1)C)C(=O)N1CCOCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C22H24N6O3/c1-15-4-3-7-28-19(20(23-21(15)28)22(29)27-8-10-30-11-9-27)14-26(2)13-16-5-6-17-18(12-16)25-31-24-17/h3-7,12H,8-11,13-14H2,1-2H3
• InChIKey: XXGOYRTZYGSYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)methyl{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

理论计算性质

JChem

• 极化性: 44.51146 Å^3
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.15505433
• LogD (pH = 7.4): 1.406127
• Log P: 1.6742069
• 摩尔折射率: 117.6615 cm^3

Provided by Chembridge

• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 0
• Log P: 1.9
• LOG S: -1.18