N-[(1-cyclohexylpiperidin-3-yl)methyl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 776856
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(C(=O)N(CC2CN(C3CCCCC3)CCC2)Cc2cnccc2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)C
• InChI: InChI=1S/C24H34N4O2/c1-18-23(19(2)30-26-18)24(29)28(15-20-8-6-12-25-14-20)17-21-9-7-13-27(16-21)22-10-4-3-5-11-22/h6,8,12,14,21-22H,3-5,7,9-11,13,15-17H2,1-2H3
• InChIKey: YVTHDYYZPYTTGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-4-carboxamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-3,5-dimethyl-N-(3-pyridinylmethyl)-4-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7135402
• LogD (pH = 7.4): 0.3356802
• Log P: 2.80175
• 摩尔折射率: 119.7532 cm^3
• 极化性: 45.37737 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.78
• LOG S: -4.5
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6