5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 363518
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc3c(OCC3)cc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H32N4O3S/c1-3-25(23(30)29(24(31)27-25)12-8-22-17(2)26-16-33-22)20-6-10-28(11-7-20)15-18-4-5-21-19(14-18)9-13-32-21/h4-5,14,16,20H,3,6-13,15H2,1-2H3,(H,27,31)
• InChIKey: NDABNIWSCCTZTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.283137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11487907
• LogD (pH = 7.4): 1.8703057
• Log P: 2.970534
• 摩尔折射率: 128.6419 cm^3
• 极化性: 49.451656 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.15
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6