N-[2-(5-methylfuran-2-yl)ethyl]-3-{[(2R)-oxolan-2-ylmethyl]sulfamoyl}benzamide

• ChemBase编号: 847835
• 分子式: C19H24N2O5S
• 平均质量: 392.46926
• 单一同位素质量: 392.14059288
• SMILES: S(=O)(=O)(NC[C@@H]1OCCC1)c1cc(C(=O)NCCc2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1cccc(c1)S(=O)(=O)NC[C@H]1CCCO1
• InChI: InChI=1S/C19H24N2O5S/c1-14-7-8-16(26-14)9-10-20-19(22)15-4-2-6-18(12-15)27(23,24)21-13-17-5-3-11-25-17/h2,4,6-8,12,17,21H,3,5,9-11,13H2,1H3,(H,20,22)/t17-/m1/s1
• InChIKey: MLULNZJURZTXCP-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-3-{[(2R)-oxolan-2-ylmethyl]sulfamoyl}benzamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)ethyl]-3-{[(2R)-oxolan-2-ylmethyl]sulfamoyl}benzamide
• 别名: N-[2-(5-methyl-2-furyl)ethyl]-3-({[(2R)-tetrahydrofuran-2-ylmethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.8761215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3400825
• LogD (pH = 7.4): 1.3388157
• Log P: 1.3400989
• 摩尔折射率: 102.361 cm^3
• 极化性: 39.57557 Å^3
• 极化表面积: 97.64 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: 2
• Log P: 1.66
• LOG S: -3.48
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 7