N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(oxan-2-ylmethoxy)acetamide

• ChemBase编号: 429313
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)COCC1OCCCC1
• Canonical SMILES: O=C(NCCc1nc2c(n1C)cccc2)COCC1CCCCO1
• InChI: InChI=1S/C18H25N3O3/c1-21-16-8-3-2-7-15(16)20-17(21)9-10-19-18(22)13-23-12-14-6-4-5-11-24-14/h2-3,7-8,14H,4-6,9-13H2,1H3,(H,19,22)
• InChIKey: AMLQEQWMDBFRPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(oxan-2-ylmethoxy)acetamide
• IUPAC传统名: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-2-(oxan-2-ylmethoxy)acetamide
• 别名: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-2-(tetrahydro-2H-pyran-2-ylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.333582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2517785
• LogD (pH = 7.4): 1.4242493
• Log P: 1.4270104
• 摩尔折射率: 91.1179 cm^3
• 极化性: 36.681118 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.99
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7