N-(1H-1,3-benzodiazol-2-yl)-2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]acetamide

• ChemBase编号: 439547
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H23N5O2/c26-19(24-20-22-17-8-1-2-9-18(17)23-20)14-25(13-16-7-5-11-27-16)12-15-6-3-4-10-21-15/h1-4,6,8-10,16H,5,7,11-14H2,(H2,22,23,24,26)
• InChIKey: HFYJUXKXIUMTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-yl)-2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]acetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-yl)-2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]acetamide
• 别名: N-1H-benzimidazol-2-yl-2-[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 9.552839
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7581521
• LogD (pH = 7.4): 2.0709872
• Log P: 2.0798244
• 摩尔折射率: 102.922 cm^3
• 极化性: 40.763393 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 2.46
• LOG S: -2.67
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7