N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide

• ChemBase编号: 500867
• 分子式: C20H25NO4S
• 平均质量: 375.4818
• 单一同位素质量: 375.15042929
• SMILES: c1(oc(cc1)CCC(=O)NC1CC2(OCC1)CCOCC2)c1sccc1
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C20H25NO4S/c22-19(6-4-16-3-5-17(25-16)18-2-1-13-26-18)21-15-7-10-24-20(14-15)8-11-23-12-9-20/h1-3,5,13,15H,4,6-12,14H2,(H,21,22)
• InChIKey: YTSHQGPTGJCCGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-3-[5-(2-thienyl)-2-furyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.357139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5671507
• LogD (pH = 7.4): 1.5671508
• Log P: 1.5671508
• 摩尔折射率: 99.9746 cm^3
• 极化性: 40.051773 Å^3
• 极化表面积: 60.7 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.89
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 5