N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2,2-dimethyl-N-(pyridin-4-ylmethyl)oxane-4-carboxamide

• ChemBase编号: 455224
• 分子式: C29H33FN2O3
• 平均质量: 476.5823232
• 单一同位素质量: 476.24752115
• SMILES: N(C(=O)C1CC(OCC1)(C)C)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)C1CCOC(C1)(C)C)Cc1ccncc1
• InChI: InChI=1S/C29H33FN2O3/c1-29(2)19-25(13-17-35-29)28(33)32(20-23-10-14-31-15-11-23)21-24-4-3-5-27(18-24)34-16-12-22-6-8-26(30)9-7-22/h3-11,14-15,18,25H,12-13,16-17,19-21H2,1-2H3
• InChIKey: XWKLNTVVKBXFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2,2-dimethyl-N-(pyridin-4-ylmethyl)oxane-4-carboxamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2,2-dimethyl-N-(pyridin-4-ylmethyl)oxane-4-carboxamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-2,2-dimethyl-N-(4-pyridinylmethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.655059
• LogD (pH = 7.4): 4.7630405
• Log P: 4.76466
• 摩尔折射率: 135.1825 cm^3
• 极化性: 52.12924 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -7.61
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9