N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-methyloxane-2-carboxamide

• ChemBase编号: 775727
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1c([nH]c2c1cc(cc2)OC)CNC(=O)C1(OCCCC1)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CNC(=O)C1(C)CCCCO1
• InChI: InChI=1S/C16H21N3O3/c1-16(7-3-4-8-22-16)15(20)17-10-14-18-12-6-5-11(21-2)9-13(12)19-14/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: BEMOHUQIACQKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-methyloxane-2-carboxamide
• IUPAC传统名: N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-methyloxane-2-carboxamide
• 别名: N-[(5-methoxy-1H-benzimidazol-2-yl)methyl]-2-methyltetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.760915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1528649
• LogD (pH = 7.4): 1.4352689
• Log P: 1.440581
• 摩尔折射率: 81.7299 cm^3
• 极化性: 33.060425 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.86
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4