N-cyclopentyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}benzamide

• ChemBase编号: 555410
• 分子式: C31H39N3O4
• 平均质量: 517.65906
• 单一同位素质量: 517.29405674
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N(Cc2cc(c(OCC3OCCCC3)cc2)OC)C2CCCC2)ccc1
• Canonical SMILES: COc1cc(ccc1OCC1CCCCO1)CN(C(=O)c1cccc(c1)n1nc(cc1C)C)C1CCCC1
• InChI: InChI=1S/C31H39N3O4/c1-22-17-23(2)34(32-22)27-12-8-9-25(19-27)31(35)33(26-10-4-5-11-26)20-24-14-15-29(30(18-24)36-3)38-21-28-13-6-7-16-37-28/h8-9,12,14-15,17-19,26,28H,4-7,10-11,13,16,20-21H2,1-3H3
• InChIKey: GBUUMRJYJJFSDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}benzamide
• IUPAC传统名: N-cyclopentyl-3-(3,5-dimethylpyrazol-1-yl)-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}benzamide
• 别名: N-cyclopentyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-methoxy-4-(tetrahydro-2H-pyran-2-ylmethoxy)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.3136644
• LogD (pH = 7.4): 5.314962
• Log P: 5.3149786
• 摩尔折射率: 149.8406 cm^3
• 极化性: 57.88128 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.73
• LOG S: -7.46
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 8