N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 661605
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C(=O)C1CCOC(C1)(C)C)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C20H29N3O3/c1-5-23(19(24)14-9-11-26-20(2,3)13-14)10-8-18-21-16-7-6-15(25-4)12-17(16)22-18/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,21,22)
• InChIKey: ZMIFKFCSUOLZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
• 别名: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.138744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5984646
• LogD (pH = 7.4): 2.0444355
• Log P: 2.0552685
• 摩尔折射率: 100.8283 cm^3
• 极化性: 40.427376 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.98
• LOG S: -4.37
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6