5-ethyl-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 859047
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(oc(c(c1)CN1CCCC1)CC)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C22H28N4O2/c1-4-19-16(13-26-9-5-6-10-26)12-20(28-19)22(27)25(3)14-21-23-17-8-7-15(2)11-18(17)24-21/h7-8,11-12H,4-6,9-10,13-14H2,1-3H3,(H,23,24)
• InChIKey: MBVCYVZDHGRTOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.739536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14598423
• LogD (pH = 7.4): 2.1857347
• Log P: 2.998082
• 摩尔折射率: 110.9694 cm^3
• 极化性: 42.99522 Å^3
• 极化表面积: 65.37 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: 1
• Log P: 3.34
• LOG S: -4.83
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 6