N-methyl-3-[(1,4-oxazepan-6-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 483794
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(c1cc(C(=O)NC)ccc1)NCC1CNCCOC1
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)NCC1CNCCOC1
• InChI: InChI=1S/C14H21N3O4S/c1-15-14(18)12-3-2-4-13(7-12)22(19,20)17-9-11-8-16-5-6-21-10-11/h2-4,7,11,16-17H,5-6,8-10H2,1H3,(H,15,18)
• InChIKey: GGDKUQNYVCUIQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(1,4-oxazepan-6-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-methyl-3-[(1,4-oxazepan-6-ylmethyl)sulfamoyl]benzamide
• 别名: N-methyl-3-{[(1,4-oxazepan-6-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 10.058847
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8327792
• LogD (pH = 7.4): -2.783766
• Log P: -1.0794892
• 摩尔折射率: 83.444 cm^3
• 极化性: 32.877945 Å^3
• 极化表面积: 96.53 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: 3
• Log P: -0.64
• LOG S: -2.35
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4