N-[2-(1H-imidazol-1-yl)ethyl]-3-{[(5-methylfuran-2-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase编号: 461806
• 分子式: C22H27N5O4S
• 平均质量: 457.54588
• 单一同位素质量: 457.17837537
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCc1oc(cc1)C)N1CCCC1
• Canonical SMILES: Cc1ccc(o1)CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)NCCn1cncc1
• InChI: InChI=1S/C22H27N5O4S/c1-17-4-5-20(31-17)15-25-19-12-18(22(28)24-7-11-26-10-6-23-16-26)13-21(14-19)32(29,30)27-8-2-3-9-27/h4-6,10,12-14,16,25H,2-3,7-9,11,15H2,1H3,(H,24,28)
• InChIKey: MRYUGQUEYSKAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-3-{[(5-methylfuran-2-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-3-{[(5-methylfuran-2-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-3-{[(5-methyl-2-furyl)methyl]amino}-5-(1-pyrrolidinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.10571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33899122
• LogD (pH = 7.4): 0.80334216
• Log P: 0.8707287
• 摩尔折射率: 123.8129 cm^3
• 极化性: 46.426785 Å^3
• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.04
• LOG S: -5.9
• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 8