N-[(5-methylfuran-2-yl)methyl]-3-(1,4-oxazepane-4-sulfonyl)benzamide

• ChemBase编号: 538118
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: S(=O)(=O)(N1CCOCCC1)c1cc(C(=O)NCc2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCCC1
• InChI: InChI=1S/C18H22N2O5S/c1-14-6-7-16(25-14)13-19-18(21)15-4-2-5-17(12-15)26(22,23)20-8-3-10-24-11-9-20/h2,4-7,12H,3,8-11,13H2,1H3,(H,19,21)
• InChIKey: PGIKBJGELPSEKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-(1,4-oxazepane-4-sulfonyl)benzamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-(1,4-oxazepane-4-sulfonyl)benzamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-(1,4-oxazepan-4-ylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.799923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9266854
• LogD (pH = 7.4): 0.9266853
• Log P: 0.92668545
• 摩尔折射率: 98.0775 cm^3
• 极化性: 37.74315 Å^3
• 极化表面积: 88.85 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: 2.16
• LOG S: -3.8
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4