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

• ChemBase编号: 324484
• 分子式: C34H36FN3O5
• 平均质量: 585.6651432
• 单一同位素质量: 585.26389949
• SMILES: N(C(=O)c1ccc(c2cc(F)ccc2)cc1)(Cc1cc(c(c(c1)OC)OCCN1CCOCC1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(cc(c1OCCN1CCOCC1)OC)CN(C(=O)c1ccc(cc1)c1cccc(c1)F)Cc1ccncc1
• InChI: InChI=1S/C34H36FN3O5/c1-40-31-20-26(21-32(41-2)33(31)43-19-16-37-14-17-42-18-15-37)24-38(23-25-10-12-36-13-11-25)34(39)28-8-6-27(7-9-28)29-4-3-5-30(35)22-29/h3-13,20-22H,14-19,23-24H2,1-2H3
• InChIKey: JWXKNGGFYBHAFM-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-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-{3,5-dimethoxy-4-[2-(4-morpholinyl)ethoxy]benzyl}-3'-fluoro-N-(4-pyridinylmethyl)-4-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.9070518
• LogD (pH = 7.4): 4.6017933
• Log P: 4.61957
• 摩尔折射率: 163.8339 cm^3
• 极化性: 63.972866 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.55
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 10