N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-4-sulfamoylbenzamide

• ChemBase编号: 495590
• 分子式: C15H21N3O5S
• 平均质量: 355.40934
• 单一同位素质量: 355.12019179
• SMILES: S(=O)(=O)(c1ccc(C(=O)N[C@@H]2[C@@H](N3CCOCC3)COC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C15H21N3O5S/c16-24(20,21)12-3-1-11(2-4-12)15(19)17-13-9-23-10-14(13)18-5-7-22-8-6-18/h1-4,13-14H,5-10H2,(H,17,19)(H2,16,20,21)/t13-,14-/m0/s1
• InChIKey: ULXGRVDBJCSSEE-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]benzamide

理论计算性质

JChem

• 摩尔折射率: 87.6995 cm^3
• 极化性: 34.730583 Å^3
• 极化表面积: 110.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.948803
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.93098414
• LogD (pH = 7.4): -0.65137553
• Log P: -0.6452293

Provided by Chembridge

• 极化表面积: 110.96 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.79