N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)naphthalene-1-carboxamide

• ChemBase编号: 858004
• 分子式: C32H27FN2O2
• 平均质量: 490.5673832
• 单一同位素质量: 490.20565633
• SMILES: C(=O)(N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1)c1c2c(ccc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)c1cccc2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C32H27FN2O2/c33-28-13-11-24(12-14-28)17-20-37-29-8-3-5-26(21-29)23-35(22-25-15-18-34-19-16-25)32(36)31-10-4-7-27-6-1-2-9-30(27)31/h1-16,18-19,21H,17,20,22-23H2
• InChIKey: SZHWIGJFHHBERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)naphthalene-1-carboxamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)-1-naphthamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.3805566
• LogD (pH = 7.4): 6.4885345
• Log P: 6.490154
• 摩尔折射率: 144.4955 cm^3
• 极化性: 56.19198 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 5.77
• LOG S: -7.32
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9