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

• ChemBase编号: 857617
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)c1oc(cc1)CSC)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C17H19N3O2S/c1-11-4-6-13-14(8-11)19-16(18-13)9-20(2)17(21)15-7-5-12(22-15)10-23-3/h4-8H,9-10H2,1-3H3,(H,18,19)
• InChIKey: VMEVJYMRDDFSTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.7394285
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2920463
• LogD (pH = 7.4): 2.5590162
• Log P: 2.5639265
• 摩尔折射率: 92.739 cm^3
• 极化性: 36.125088 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.82
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5