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

• ChemBase编号: 592240
• 分子式: C23H27NO3
• 平均质量: 365.46538
• 单一同位素质量: 365.19909373
• SMILES: N(C(=O)c1ccc(cc1)C)(C1CC1)Cc1cc(OCC2OCCC2)ccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(C1CC1)Cc1cccc(c1)OCC1CCCO1
• InChI: InChI=1S/C23H27NO3/c1-17-7-9-19(10-8-17)23(25)24(20-11-12-20)15-18-4-2-5-21(14-18)27-16-22-6-3-13-26-22/h2,4-5,7-10,14,20,22H,3,6,11-13,15-16H2,1H3
• InChIKey: QYVGUYNOYRHYMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.235615
• LogD (pH = 7.4): 4.2356153
• Log P: 4.2356153
• 摩尔折射率: 106.5127 cm^3
• 极化性: 40.9998 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.76
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7