N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 526766
• 分子式: C16H25N3O5S
• 平均质量: 371.4518
• 单一同位素质量: 371.15149192
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1oc(cc1)CN1CCCC1)C
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H25N3O5S/c1-25(21,22)19-8-9-23-14(12-19)10-17-16(20)15-5-4-13(24-15)11-18-6-2-3-7-18/h4-5,14H,2-3,6-12H2,1H3,(H,17,20)
• InChIKey: PXNXVHTZLOJGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.880231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.415318
• LogD (pH = 7.4): -1.6649603
• Log P: -1.0431515
• 摩尔折射率: 93.0212 cm^3
• 极化性: 36.48204 Å^3
• 极化表面积: 92.09 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: 6
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.66
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5