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

• ChemBase编号: 558897
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(non1)ccc(c2)CN1CC(CNC(=O)c2ncccc2)CC1
• Canonical SMILES: O=C(c1ccccn1)NCC1CCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H19N5O2/c24-18(16-3-1-2-7-19-16)20-10-14-6-8-23(12-14)11-13-4-5-15-17(9-13)22-25-21-15/h1-5,7,9,14H,6,8,10-12H2,(H,20,24)
• InChIKey: VPNQJQGVTXJENQ-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}pyridine-2-carboxamide
• IUPAC传统名: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide
• 别名: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide

理论计算性质

JChem

• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.580073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4770257
• LogD (pH = 7.4): 0.27885857
• Log P: 1.3746308
• 摩尔折射率: 93.7629 cm^3
• 极化性: 36.348583 Å^3

Provided by Chembridge

• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.61