N-[2-(2-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 393958
• 分子式: C26H34FN3O3S
• 平均质量: 487.6298632
• 单一同位素质量: 487.23049118
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(C(N(C(=O)CCSC)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)c1noc2c1CCCC2)Cc1ccccc1F)C
• InChI: InChI=1S/C26H34FN3O3S/c1-29(24(31)13-16-34-2)22(17-19-7-3-5-9-21(19)27)18-11-14-30(15-12-18)26(32)25-20-8-4-6-10-23(20)33-28-25/h3,5,7,9,18,22H,4,6,8,10-17H2,1-2H3
• InChIKey: RWCZRHYSWRUJKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4-piperidinyl]ethyl}-N-methyl-3-(methylthio)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2260294
• LogD (pH = 7.4): 4.22603
• Log P: 4.22603
• 摩尔折射率: 134.3892 cm^3
• 极化性: 50.563557 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -5.87
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7