2-(1H-1,3-benzodiazol-1-ylmethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 521746
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1coc(n1)Cn1cnc2c1cccc2)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C23H23N5O3/c29-23(27(13-18-7-5-11-30-18)12-17-6-3-4-10-24-17)20-15-31-22(26-20)14-28-16-25-19-8-1-2-9-21(19)28/h1-4,6,8-10,15-16,18H,5,7,11-14H2
• InChIKey: NWRPOGZTALPNRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6181266
• LogD (pH = 7.4): 1.9077079
• Log P: 1.9134154
• 摩尔折射率: 113.2022 cm^3
• 极化性: 44.52863 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.61
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7