2-cyclopentyl-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 426535
• 分子式: C25H37NO5
• 平均质量: 431.56498
• 单一同位素质量: 431.26717329
• SMILES: C(=O)(N(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1)CC1CCCC1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)CC1CCCC1)CC1CCCO1
• InChI: InChI=1S/C25H37NO5/c1-25(16-29-17-25)18-31-23-12-20(9-10-22(23)28-2)14-26(15-21-8-5-11-30-21)24(27)13-19-6-3-4-7-19/h9-10,12,19,21H,3-8,11,13-18H2,1-2H3
• InChIKey: HXOCTTYNYJWBEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-cyclopentyl-N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.324783
• LogD (pH = 7.4): 3.3247838
• Log P: 3.3247838
• 摩尔折射率: 119.4109 cm^3
• 极化性: 47.082165 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.7
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9