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

• ChemBase编号: 393959
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2noc3c2CCCC3)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C26H33N5O4/c1-2-13-26(24(33)31(25(34)28-26)17-12-19-7-5-6-14-27-19)18-10-15-30(16-11-18)23(32)22-20-8-3-4-9-21(20)35-29-22/h5-7,14,18H,2-4,8-13,15-17H2,1H3,(H,28,34)
• InChIKey: XFACSEMOGHPDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-3-[2-(pyridin-2-yl)ethyl]-5-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-propyl-3-[2-(pyridin-2-yl)ethyl]-5-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-propyl-3-[2-(2-pyridinyl)ethyl]-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: 10.883308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7018418
• LogD (pH = 7.4): 2.7450483
• Log P: 2.7457733
• 摩尔折射率: 129.9538 cm^3
• 极化性: 49.292686 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: -6.47
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5