N-cyclopentyl-2-(dimethyl-1,2-oxazol-4-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)acetamide

• ChemBase编号: 834955
• 分子式: C25H30N2O3S
• 平均质量: 438.5823
• 单一同位素质量: 438.19771383
• SMILES: c1(CC(=O)N(Cc2cc(OCCc3sccc3)ccc2)C2CCCC2)c(onc1C)C
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1)Cc1c(C)noc1C
• InChI: InChI=1S/C25H30N2O3S/c1-18-24(19(2)30-26-18)16-25(28)27(21-8-3-4-9-21)17-20-7-5-10-22(15-20)29-13-12-23-11-6-14-31-23/h5-7,10-11,14-15,21H,3-4,8-9,12-13,16-17H2,1-2H3
• InChIKey: NPQLGPCJTSQHBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(dimethyl-1,2-oxazol-4-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)acetamide
• IUPAC传统名: N-cyclopentyl-2-(dimethyl-1,2-oxazol-4-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)acetamide
• 别名: N-cyclopentyl-2-(3,5-dimethyl-4-isoxazolyl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7943525
• LogD (pH = 7.4): 4.7943993
• Log P: 4.7943997
• 摩尔折射率: 124.0213 cm^3
• 极化性: 47.165268 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -6.9
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 9