N,8-dimethyl-3-(1,4-oxazepan-4-ylmethyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 494294
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCCOCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCOCCC1)cccc2C)CCc1ccccc1
• InChI: InChI=1S/C24H30N4O2/c1-19-8-6-13-28-21(18-27-12-7-16-30-17-15-27)22(25-23(19)28)24(29)26(2)14-11-20-9-4-3-5-10-20/h3-6,8-10,13H,7,11-12,14-18H2,1-2H3
• InChIKey: LJHBIBPEPKCONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-3-(1,4-oxazepan-4-ylmethyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-3-(1,4-oxazepan-4-ylmethyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-3-(1,4-oxazepan-4-ylmethyl)-N-(2-phenylethyl)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): 1.070212
• LogD (pH = 7.4): 2.4975617
• Log P: 2.672805
• 摩尔折射率: 121.2051 cm^3
• 极化性: 45.546356 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: 2.84
• LOG S: -4.59
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6