N-cyclopentyl-2,6-dimethoxy-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)benzamide

• ChemBase编号: 349140
• 分子式: C26H33NO5
• 平均质量: 439.54392
• 单一同位素质量: 439.23587316
• SMILES: C(=O)(c1c(OC)cccc1OC)N(Cc1cc(OCC2(COC2)C)ccc1)C1CCCC1
• Canonical SMILES: COc1cccc(c1C(=O)N(C1CCCC1)Cc1cccc(c1)OCC1(C)COC1)OC
• InChI: InChI=1S/C26H33NO5/c1-26(16-31-17-26)18-32-21-11-6-8-19(14-21)15-27(20-9-4-5-10-20)25(28)24-22(29-2)12-7-13-23(24)30-3/h6-8,11-14,20H,4-5,9-10,15-18H2,1-3H3
• InChIKey: YSZROHAGPAYCNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2,6-dimethoxy-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopentyl-2,6-dimethoxy-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)benzamide
• 别名: N-cyclopentyl-2,6-dimethoxy-N-{3-[(3-methyl-3-oxetanyl)methoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0998645
• LogD (pH = 7.4): 4.0998645
• Log P: 4.0998645
• 摩尔折射率: 123.5268 cm^3
• 极化性: 47.96051 Å^3
• 极化表面积: 57.23 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: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -3.94
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7