N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 795089
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(n2c(nc1)cccc2)CN(C(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CN(C(=O)C1CCOc2c(C1)cccc2)Cc1cnc2n1cccc2
• InChI: InChI=1S/C20H21N3O2/c1-22(14-17-13-21-19-8-4-5-10-23(17)19)20(24)16-9-11-25-18-7-3-2-6-15(18)12-16/h2-8,10,13,16H,9,11-12,14H2,1H3
• InChIKey: WKDIWNMKSXQRCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3997442
• LogD (pH = 7.4): 2.012932
• Log P: 2.0385323
• 摩尔折射率: 97.2568 cm^3
• 极化性: 36.920895 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.81
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3