N-cyclopropyl-4-methyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}benzamide

• ChemBase编号: 698210
• 分子式: C24H29NO3
• 平均质量: 379.49196
• 单一同位素质量: 379.21474379
• SMILES: N(C(=O)c1ccc(cc1)C)(C1CC1)Cc1cc(OCC2OCCCC2)ccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(C1CC1)Cc1cccc(c1)OCC1CCCCO1
• InChI: InChI=1S/C24H29NO3/c1-18-8-10-20(11-9-18)24(26)25(21-12-13-21)16-19-5-4-7-22(15-19)28-17-23-6-2-3-14-27-23/h4-5,7-11,15,21,23H,2-3,6,12-14,16-17H2,1H3
• InChIKey: GXUBEOXOZSYYSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-methyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}benzamide
• 别名: N-cyclopropyl-4-methyl-N-[3-(tetrahydro-2H-pyran-2-ylmethoxy)benzyl]benzamide

理论计算性质

JChem

• 极化性: 42.842728 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6801834
• LogD (pH = 7.4): 4.680184
• Log P: 4.680184
• 摩尔折射率: 111.1137 cm^3

Provided by Chembridge

• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.27