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

• ChemBase编号: 386754
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: n1c([nH]c2c1cc(cc2)OC)CNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C18H19N3O3S/c1-23-11-4-5-12-13(9-11)21-17(20-12)10-19-18(22)16-7-6-15(25-16)14-3-2-8-24-14/h4-7,9,14H,2-3,8,10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: XMIXZTYOCHYYCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.803746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0728412
• LogD (pH = 7.4): 2.355143
• Log P: 2.3604507
• 摩尔折射率: 94.7987 cm^3
• 极化性: 37.43194 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.92
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5