N-cyclobutyl-3-{[3-(morpholin-4-yl)azetidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 836886
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(N1CC(C1)N1CCOCC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CC(C1)N1CCOCC1)NC1CCC1
• InChI: InChI=1S/C18H25N3O4S/c22-18(19-15-4-2-5-15)14-3-1-6-17(11-14)26(23,24)21-12-16(13-21)20-7-9-25-10-8-20/h1,3,6,11,15-16H,2,4-5,7-10,12-13H2,(H,19,22)
• InChIKey: OFEKRICUNXPSGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-{[3-(morpholin-4-yl)azetidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N-cyclobutyl-3-[3-(morpholin-4-yl)azetidin-1-ylsulfonyl]benzamide
• 别名: N-cyclobutyl-3-[(3-morpholin-4-ylazetidin-1-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.113053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6603234
• LogD (pH = 7.4): 0.69894904
• Log P: 0.6994645
• 摩尔折射率: 98.5914 cm^3
• 极化性: 38.773003 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.61
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4