N-benzyl-N-methyl-3-(1,4-oxazepan-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 732058
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(n2c(n1)cccc2)CN1CCCOCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCOCCC1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-24(16-18-8-3-2-4-9-18)22(27)21-19(17-25-11-7-14-28-15-13-25)26-12-6-5-10-20(26)23-21/h2-6,8-10,12H,7,11,13-17H2,1H3
• InChIKey: RBRYODILTYUZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-(1,4-oxazepan-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-(1,4-oxazepan-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-(1,4-oxazepan-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24320816
• LogD (pH = 7.4): 1.6866367
• Log P: 1.8707224
• 摩尔折射率: 111.4089 cm^3
• 极化性: 41.937336 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.63
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5