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

• ChemBase编号: 423134
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c12c(non1)ccc(c2)CN1CC(CNC(=O)c2scnc2)CC1
• Canonical SMILES: O=C(c1cncs1)NCC1CCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H17N5O2S/c22-16(15-7-17-10-24-15)18-6-12-3-4-21(9-12)8-11-1-2-13-14(5-11)20-23-19-13/h1-2,5,7,10,12H,3-4,6,8-9H2,(H,18,22)
• InChIKey: UWMNXYQYRCSZPQ-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}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.626469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8176243
• LogD (pH = 7.4): -0.055802222
• Log P: 0.99768513
• 摩尔折射率: 91.2843 cm^3
• 极化性: 35.063583 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.06
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5