N-cyclopentyl-N-({4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl}methyl)-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 623295
• 分子式: C29H38FNO5
• 平均质量: 499.6141232
• 单一同位素质量: 499.27340154
• SMILES: C(=O)(N(Cc1cc(c(c(c1)OC)OCc1cc(F)ccc1)OC)C1CCCC1)C1CC(OCC1)(C)C
• Canonical SMILES: COc1cc(CN(C(=O)C2CCOC(C2)(C)C)C2CCCC2)cc(c1OCc1cccc(c1)F)OC
• InChI: InChI=1S/C29H38FNO5/c1-29(2)17-22(12-13-36-29)28(32)31(24-10-5-6-11-24)18-21-15-25(33-3)27(26(16-21)34-4)35-19-20-8-7-9-23(30)14-20/h7-9,14-16,22,24H,5-6,10-13,17-19H2,1-4H3
• InChIKey: HXIFCVCSUTXLGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl}methyl)-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl}methyl)-2,2-dimethyloxane-4-carboxamide
• 别名: N-cyclopentyl-N-{4-[(3-fluorobenzyl)oxy]-3,5-dimethoxybenzyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.008551
• LogD (pH = 7.4): 5.0085573
• Log P: 5.0085573
• 摩尔折射率: 137.3114 cm^3
• 极化性: 53.362614 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.31
• LOG S: -5.89
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7