3-{[(2S)-oxolan-2-ylmethyl]sulfamoyl}-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

• ChemBase编号: 376100
• 分子式: C17H21N3O4S2
• 平均质量: 395.49634
• 单一同位素质量: 395.09734817
• SMILES: S(=O)(=O)(NC[C@H]1OCCC1)c1cc(C(=O)NCCc2ncsc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC[C@@H]1CCCO1)NCCc1cscn1
• InChI: InChI=1S/C17H21N3O4S2/c21-17(18-7-6-14-11-25-12-19-14)13-3-1-5-16(9-13)26(22,23)20-10-15-4-2-8-24-15/h1,3,5,9,11-12,15,20H,2,4,6-8,10H2,(H,18,21)/t15-/m0/s1
• InChIKey: ZTEODEFQGGQVFO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S)-oxolan-2-ylmethyl]sulfamoyl}-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-{[(2S)-oxolan-2-ylmethyl]sulfamoyl}-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• 别名: 3-({[(2S)-tetrahydrofuran-2-ylmethyl]amino}sulfonyl)-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.62
• 极化表面积: 97.39 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.876122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.99730325
• LogD (pH = 7.4): 0.9963218
• Log P: 0.99760854
• 摩尔折射率: 99.3406 cm^3
• 极化性: 38.75812 Å^3
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 7