N-cyclopentyl-4-methyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)benzamide

• ChemBase编号: 319290
• 分子式: C25H31NO3
• 平均质量: 393.51854
• 单一同位素质量: 393.23039386
• SMILES: C(=O)(N(Cc1cc(OCC2(COC2)C)ccc1)C1CCCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(C1CCCC1)Cc1cccc(c1)OCC1(C)COC1
• InChI: InChI=1S/C25H31NO3/c1-19-10-12-21(13-11-19)24(27)26(22-7-3-4-8-22)15-20-6-5-9-23(14-20)29-18-25(2)16-28-17-25/h5-6,9-14,22H,3-4,7-8,15-18H2,1-2H3
• InChIKey: LFIBUDMMIJBCCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-methyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopentyl-4-methyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)benzamide
• 别名: N-cyclopentyl-4-methyl-N-{3-[(3-methyl-3-oxetanyl)methoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9286284
• LogD (pH = 7.4): 4.9286284
• Log P: 4.9286284
• 摩尔折射率: 115.6416 cm^3
• 极化性: 44.686058 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.26
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7