N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 494940
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C18H24N2O4S/c21-15-8-13(10-20(15)9-12-4-2-1-3-5-12)19-18(22)17-16-14(11-25-17)23-6-7-24-16/h11-13H,1-10H2,(H,19,22)
• InChIKey: VMMNLHOSYKQVKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.572755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.831507
• LogD (pH = 7.4): 1.8315067
• Log P: 1.8315071
• 摩尔折射率: 93.7262 cm^3
• 极化性: 36.22705 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.69
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4