N-(cyclopropylmethyl)-3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-(2-methoxyethyl)benzamide

• ChemBase编号: 682109
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)N(CC2CC2)CCOC)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)S(=O)(=O)N1CC(C1)O)CC1CC1
• InChI: InChI=1S/C17H24N2O5S/c1-24-8-7-18(10-13-5-6-13)17(21)14-3-2-4-16(9-14)25(22,23)19-11-15(20)12-19/h2-4,9,13,15,20H,5-8,10-12H2,1H3
• InChIKey: QXKTUINQTJBETP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-(2-methoxyethyl)benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-3-(3-hydroxyazetidin-1-ylsulfonyl)-N-(2-methoxyethyl)benzamide
• 别名: N-(cyclopropylmethyl)-3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.692157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2563629
• LogD (pH = 7.4): 0.256363
• Log P: 0.25636303
• 摩尔折射率: 93.8601 cm^3
• 极化性: 36.786957 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.12
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 7