2-cyclopentyl-N-methyl-N-{2-[4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]ethyl}acetamide

• ChemBase编号: 339443
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(onc(c1)C)CN(Cc1ccc(cc1)OCCN(C(=O)CC1CCCC1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1ccc(cc1)OCCN(C(=O)CC1CCCC1)C
• InChI: InChI=1S/C23H33N3O3/c1-18-14-22(29-24-18)17-25(2)16-20-8-10-21(11-9-20)28-13-12-26(3)23(27)15-19-6-4-5-7-19/h8-11,14,19H,4-7,12-13,15-17H2,1-3H3
• InChIKey: ANXIFQXGGZLRLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-methyl-N-{2-[4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]ethyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-methyl-N-{2-[4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]ethyl}acetamide
• 别名: 2-cyclopentyl-N-methyl-N-{2-[4-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)phenoxy]ethyl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0723011
• LogD (pH = 7.4): 2.6818373
• Log P: 3.000435
• 摩尔折射率: 115.0541 cm^3
• 极化性: 44.282467 Å^3
• 极化表面积: 58.81 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: 3.1
• LOG S: -3.37
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 10