3-{imidazo[1,2-a]pyridin-2-yl}-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 370520
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n12c(nc(c1)CCC(=O)N(Cc1cscc1)CC1OCCC1)cccc2
• Canonical SMILES: O=C(N(Cc1ccsc1)CC1CCCO1)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H23N3O2S/c24-20(7-6-17-13-22-9-2-1-5-19(22)21-17)23(12-16-8-11-26-15-16)14-18-4-3-10-25-18/h1-2,5,8-9,11,13,15,18H,3-4,6-7,10,12,14H2
• InChIKey: QVPKGUYFOGCQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.540319
• LogD (pH = 7.4): 2.252324
• Log P: 2.279696
• 摩尔折射率: 103.0099 cm^3
• 极化性: 39.278835 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.7
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7