3-(1H-1,3-benzodiazol-2-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylpropanamide

• ChemBase编号: 573084
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H25N3O3/c1-21(12-18(13-22)8-10-24-11-9-18)17(23)7-6-16-19-14-4-2-3-5-15(14)20-16/h2-5,22H,6-13H2,1H3,(H,19,20)
• InChIKey: GAXXWRQCQPQRGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylpropanamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylpropanamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.824006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13316269
• LogD (pH = 7.4): 0.36285597
• Log P: 0.36685753
• 摩尔折射率: 91.3844 cm^3
• 极化性: 36.689095 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 0.45
• LOG S: -2.0
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6