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

• ChemBase编号: 787744
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(n2c(n1)cccc2)CN1CCCOCC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCOCCC1)cccc2)C
• InChI: InChI=1S/C19H28N4O2/c1-3-4-9-21(2)19(24)18-16(15-22-10-7-13-25-14-12-22)23-11-6-5-8-17(23)20-18/h5-6,8,11H,3-4,7,9-10,12-15H2,1-2H3
• InChIKey: IEPBFYBDPBCAKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-(1,4-oxazepan-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-(1,4-oxazepan-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-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): -0.15788992
• LogD (pH = 7.4): 1.2858748
• Log P: 1.4701483
• 摩尔折射率: 100.6699 cm^3
• 极化性: 37.871758 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.23
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6