N-[2-(N-methylmethanesulfonamido)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 405400
• 分子式: C14H23N3O5S
• 平均质量: 345.41452
• 单一同位素质量: 345.13584185
• SMILES: S(=O)(=O)(N(CCNC(=O)c1cc(oc1)CN1CCOCC1)C)C
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H23N3O5S/c1-16(23(2,19)20)4-3-15-14(18)12-9-13(22-11-12)10-17-5-7-21-8-6-17/h9,11H,3-8,10H2,1-2H3,(H,15,18)
• InChIKey: UZCVTAPUTWTEJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[2-(N-methylmethanesulfonamido)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.906482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.75984
• LogD (pH = 7.4): -1.434927
• Log P: -1.4287171
• 摩尔折射率: 85.9325 cm^3
• 极化性: 33.537415 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.26
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6