3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 351031
• 分子式: C25H39N5O4
• 平均质量: 473.60826
• 单一同位素质量: 473.30020475
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2noc3c2CCCC3)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C25H39N5O4/c1-17(2)9-12-25(23(32)30(24(33)26-25)16-15-28(3)4)18-10-13-29(14-11-18)22(31)21-19-7-5-6-8-20(19)34-27-21/h17-18H,5-16H2,1-4H3,(H,26,33)
• InChIKey: GYXXEBCQYPIMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.170427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22308435
• LogD (pH = 7.4): 1.5240232
• Log P: 2.6707203
• 摩尔折射率: 130.4896 cm^3
• 极化性: 49.48429 Å^3
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -5.0
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 6