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

• ChemBase编号: 751064
• 分子式: C22H31NO3
• 平均质量: 357.48644
• 单一同位素质量: 357.23039386
• SMILES: C(=O)(N(C1CC1)Cc1ccc(OCC2(COC2)C)cc1)CC1CCCC1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1(C)COC1)CC1CCCC1
• InChI: InChI=1S/C22H31NO3/c1-22(14-25-15-22)16-26-20-10-6-18(7-11-20)13-23(19-8-9-19)21(24)12-17-4-2-3-5-17/h6-7,10-11,17,19H,2-5,8-9,12-16H2,1H3
• InChIKey: FRXWNRKVJYPVBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.52943
• LogD (pH = 7.4): 3.5294304
• Log P: 3.5294306
• 摩尔折射率: 101.9042 cm^3
• 极化性: 40.178806 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.01
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8