5-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 418205
• 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)Cc2c(onc2C)C)CC1)Cc1cscc1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1ccsc1)c1cccnc1)Cc1c(C)noc1C
• InChI: InChI=1S/C25H27N5O4S/c1-16-21(17(2)34-28-16)12-22(31)29-9-5-19(6-10-29)25(20-4-3-8-26-13-20)23(32)30(24(33)27-25)14-18-7-11-35-15-18/h3-4,7-8,11,13,15,19H,5-6,9-10,12,14H2,1-2H3,(H,27,33)
• InChIKey: XHRSQSYKAGNFHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.224182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2598857
• LogD (pH = 7.4): 1.3157762
• Log P: 1.3172035
• 摩尔折射率: 130.2723 cm^3
• 极化性: 49.28507 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.68
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6