5-ethyl-5-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 454869
• 分子式: C23H32N4O4S
• 平均质量: 460.58958
• 单一同位素质量: 460.21442652
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2oc(cc2)COC)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)C1(CC)NC(=O)N(C1=O)CCc1scnc1C
• InChI: InChI=1S/C23H32N4O4S/c1-4-23(21(28)27(22(29)25-23)12-9-20-16(2)24-15-32-20)17-7-10-26(11-8-17)13-18-5-6-19(31-18)14-30-3/h5-6,15,17H,4,7-14H2,1-3H3,(H,25,29)
• InChIKey: WROUWHLNZYEZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.987425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5827066
• LogD (pH = 7.4): 1.1872965
• Log P: 1.9443413
• 摩尔折射率: 122.7046 cm^3
• 极化性: 47.17898 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.55
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7