N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 709403
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H21N3O2/c1-21-11-16(8-4-9-16)15(20)17-10-7-14-18-12-5-2-3-6-13(12)19-14/h2-3,5-6H,4,7-11H2,1H3,(H,17,20)(H,18,19)
• InChIKey: KYRVQROSCLDLLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.805741
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4303248
• LogD (pH = 7.4): 1.6531869
• Log P: 1.6570327
• 摩尔折射率: 79.9392 cm^3
• 极化性: 32.388386 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.25
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6