N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-cyclohexyl-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 654926
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: n1c(oc2c1ccc(C(=O)NCCN1CC(C(=O)N)CCC1)c2)C1CCCCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C22H30N4O3/c23-20(27)17-7-4-11-26(14-17)12-10-24-21(28)16-8-9-18-19(13-16)29-22(25-18)15-5-2-1-3-6-15/h8-9,13,15,17H,1-7,10-12,14H2,(H2,23,27)(H,24,28)
• InChIKey: VKWSOCCGAWDKRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-cyclohexyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-cyclohexyl-1,3-benzoxazole-6-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)-1-piperidinyl]ethyl}-2-cyclohexyl-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.429029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5173647
• LogD (pH = 7.4): 1.2559255
• Log P: 2.0714688
• 摩尔折射率: 110.4103 cm^3
• 极化性: 43.64096 Å^3
• 极化表面积: 101.46 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: 5
• 质子供体: 2
• Log P: 3.13
• LOG S: -3.34
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 6