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

• ChemBase编号: 517469
• 分子式: C29H34FN3O2
• 平均质量: 475.5975632
• 单一同位素质量: 475.26350556
• SMILES: C(=O)(N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1)C1N(C)CCCCC1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)C1CCCCCN1C)Cc1ccncc1
• InChI: InChI=1S/C29H34FN3O2/c1-32-18-4-2-3-8-28(32)29(34)33(21-24-13-16-31-17-14-24)22-25-6-5-7-27(20-25)35-19-15-23-9-11-26(30)12-10-23/h5-7,9-14,16-17,20,28H,2-4,8,15,18-19,21-22H2,1H3
• InChIKey: BUZBOZOHCGYHLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3534808
• LogD (pH = 7.4): 4.2069025
• Log P: 5.0448923
• 摩尔折射率: 137.2921 cm^3
• 极化性: 52.964314 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 5.48
• LOG S: -4.87
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9