N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-4-fluoro-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 428617
• 分子式: C28H32FN3O5
• 平均质量: 509.5691832
• 单一同位素质量: 509.23259936
• SMILES: N(C(=O)c1ccc(cc1)F)(Cc1cc(c(c(c1)OC)OCCN1CCOCC1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(cc(c1OCCN1CCOCC1)OC)CN(C(=O)c1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C28H32FN3O5/c1-34-25-17-22(18-26(35-2)27(25)37-16-13-31-11-14-36-15-12-31)20-32(19-21-7-9-30-10-8-21)28(33)23-3-5-24(29)6-4-23/h3-10,17-18H,11-16,19-20H2,1-2H3
• InChIKey: LSOVOHUEDHSNSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-4-fluoro-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-4-fluoro-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-{3,5-dimethoxy-4-[2-(4-morpholinyl)ethoxy]benzyl}-4-fluoro-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2598264
• LogD (pH = 7.4): 2.954568
• Log P: 2.9723442
• 摩尔折射率: 138.6977 cm^3
• 极化性: 53.06241 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.54
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 9