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

• ChemBase编号: 325191
• 分子式: C24H28ClNO3
• 平均质量: 413.93702
• 单一同位素质量: 413.17577144
• SMILES: C(=O)(N(Cc1cc(OCC2(COC2)C)ccc1)C1CCCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N(C1CCCC1)Cc1cccc(c1)OCC1(C)COC1
• InChI: InChI=1S/C24H28ClNO3/c1-24(15-28-16-24)17-29-22-11-4-6-18(12-22)14-26(21-9-2-3-10-21)23(27)19-7-5-8-20(25)13-19/h4-8,11-13,21H,2-3,9-10,14-17H2,1H3
• InChIKey: VRAZBEQKRDBATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)benzamide
• 别名: 3-chloro-N-cyclopentyl-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): 5.019252
• LogD (pH = 7.4): 5.019252
• Log P: 5.019252
• 摩尔折射率: 115.4052 cm^3
• 极化性: 44.783764 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.33
• LOG S: -5.42
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7