N-cyclobutyl-3-{[3-(pyridin-2-yl)azetidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 669019
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: S(=O)(=O)(N1CC(C1)c1ncccc1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CC(C1)c1ccccn1)NC1CCC1
• InChI: InChI=1S/C19H21N3O3S/c23-19(21-16-6-4-7-16)14-5-3-8-17(11-14)26(24,25)22-12-15(13-22)18-9-1-2-10-20-18/h1-3,5,8-11,15-16H,4,6-7,12-13H2,(H,21,23)
• InChIKey: MMYDBONYLAHGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-{[3-(pyridin-2-yl)azetidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N-cyclobutyl-3-[3-(pyridin-2-yl)azetidin-1-ylsulfonyl]benzamide
• 别名: N-cyclobutyl-3-[(3-pyridin-2-ylazetidin-1-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.113324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.584312
• LogD (pH = 7.4): 1.6167252
• Log P: 1.6171558
• 摩尔折射率: 98.5174 cm^3
• 极化性: 38.578964 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.84
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4