N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylfuran-2-carboxamide

• ChemBase编号: 581662
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12c(non1)ccc(c2)CN1CC(CNC(=O)c2c(cco2)C)CC1
• Canonical SMILES: O=C(c1occc1C)NCC1CCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H20N4O3/c1-12-5-7-24-17(12)18(23)19-9-14-4-6-22(11-14)10-13-2-3-15-16(8-13)21-25-20-15/h2-3,5,7-8,14H,4,6,9-11H2,1H3,(H,19,23)
• InChIKey: YKKFHLVWWDTLIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylfuran-2-carboxamide
• IUPAC传统名: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylfuran-2-carboxamide
• 别名: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.556409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.059335
• LogD (pH = 7.4): 0.6986812
• Log P: 1.780121
• 摩尔折射率: 93.7239 cm^3
• 极化性: 35.88613 Å^3
• 极化表面积: 84.4 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.31
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5