N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}-3-fluorobenzamide

• ChemBase编号: 331670
• 分子式: C26H32FNO5
• 平均质量: 457.5343832
• 单一同位素质量: 457.22645135
• SMILES: C(=O)(N(Cc1cc(c(c(c1)OC)OCC1OCCC1)OC)C1CCCC1)c1cc(F)ccc1
• Canonical SMILES: COc1cc(CN(C(=O)c2cccc(c2)F)C2CCCC2)cc(c1OCC1CCCO1)OC
• InChI: InChI=1S/C26H32FNO5/c1-30-23-13-18(14-24(31-2)25(23)33-17-22-11-6-12-32-22)16-28(21-9-3-4-10-21)26(29)19-7-5-8-20(27)15-19/h5,7-8,13-15,21-22H,3-4,6,9-12,16-17H2,1-2H3
• InChIKey: ZUDPOQLQZFQVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}-3-fluorobenzamide
• IUPAC传统名: N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}-3-fluorobenzamide
• 别名: N-cyclopentyl-N-[3,5-dimethoxy-4-(tetrahydro-2-furanylmethoxy)benzyl]-3-fluorobenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.43869
• LogD (pH = 7.4): 4.43869
• Log P: 4.43869
• 摩尔折射率: 123.8163 cm^3
• 极化性: 47.64463 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.12
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7