2-cyclopentyl-N-cyclopropyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}acetamide

• ChemBase编号: 841626
• 分子式: C23H33NO3
• 平均质量: 371.51302
• 单一同位素质量: 371.24604392
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC2OCCCC2)ccc1)CC1CCCC1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCC1CCCCO1)CC1CCCC1
• InChI: InChI=1S/C23H33NO3/c25-23(15-18-6-1-2-7-18)24(20-11-12-20)16-19-8-5-10-21(14-19)27-17-22-9-3-4-13-26-22/h5,8,10,14,18,20,22H,1-4,6-7,9,11-13,15-17H2
• InChIKey: ILBJWDAJJHJRES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-cyclopropyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-cyclopropyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}acetamide
• 别名: 2-cyclopentyl-N-cyclopropyl-N-[3-(tetrahydro-2H-pyran-2-ylmethoxy)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.170122
• LogD (pH = 7.4): 4.170123
• Log P: 4.170123
• 摩尔折射率: 106.5783 cm^3
• 极化性: 42.020832 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: 4.12
• LOG S: -4.84
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8