5-methyl-5-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 337641
• 分子式: C18H21N5O4S
• 平均质量: 403.45544
• 单一同位素质量: 403.13142518
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2nonc2C)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C18H21N5O4S/c1-11-14(21-27-20-11)15(24)22-6-3-13(4-7-22)18(2)16(25)23(17(26)19-18)9-12-5-8-28-10-12/h5,8,10,13H,3-4,6-7,9H2,1-2H3,(H,19,26)
• InChIKey: PKGQJAPJJHJCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-methyl-5-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-4-piperidinyl}-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.848709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59763235
• LogD (pH = 7.4): 0.5974815
• Log P: 0.59763426
• 摩尔折射率: 101.9207 cm^3
• 极化性: 37.878613 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.69
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 4