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

• ChemBase编号: 570364
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n1c(n(c2c1cccc2)C)CCCNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H23N3O2S/c1-23-15-7-3-2-6-14(15)22-19(23)9-4-12-21-20(24)18-11-10-17(26-18)16-8-5-13-25-16/h2-3,6-7,10-11,16H,4-5,8-9,12-13H2,1H3,(H,21,24)
• InChIKey: CPHHICBEJUNHBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.88935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.083269
• LogD (pH = 7.4): 3.2645342
• Log P: 3.267472
• 摩尔折射率: 102.6866 cm^3
• 极化性: 40.34843 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.96
• LOG S: -4.42
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6