N-[2-(5-methylfuran-2-yl)ethyl]-3-[(3-oxopiperazin-1-yl)sulfonyl]benzamide

• ChemBase编号: 316101
• 分子式: C18H21N3O5S
• 平均质量: 391.44144
• 单一同位素质量: 391.12019179
• SMILES: S(=O)(=O)(N1CC(=O)NCC1)c1cc(C(=O)NCCc2oc(cc2)C)ccc1
• Canonical SMILES: O=C1NCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C18H21N3O5S/c1-13-5-6-15(26-13)7-8-20-18(23)14-3-2-4-16(11-14)27(24,25)21-10-9-19-17(22)12-21/h2-6,11H,7-10,12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: SGMNLEYIEVGZLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.948259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13162243
• LogD (pH = 7.4): -0.13162337
• Log P: -0.13162228
• 摩尔折射率: 99.8375 cm^3
• 极化性: 38.293095 Å^3
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.55
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 5