5-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 643276
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2noc(c2)CCC)CC1)Cc1cscc1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1cscc1)c1cccnc1
• InChI: InChI=1S/C25H27N5O4S/c1-2-4-20-13-21(28-34-20)22(31)29-10-6-18(7-11-29)25(19-5-3-9-26-14-19)23(32)30(24(33)27-25)15-17-8-12-35-16-17/h3,5,8-9,12-14,16,18H,2,4,6-7,10-11,15H2,1H3,(H,27,33)
• InChIKey: AEJIVIAJFFUJIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(5-propyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-5-(3-pyridinyl)-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.162982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5013375
• LogD (pH = 7.4): 2.5570853
• Log P: 2.5586092
• 摩尔折射率: 130.3824 cm^3
• 极化性: 49.165203 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -6.37
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5