methyl 3-{3-[N-({4-[4-(dimethylamino)phenyl]phenyl}methyl)benzamido]phenyl}propanoate

• ChemBase编号: 2275
• 分子式: C32H32N2O3
• 平均质量: 492.60808
• 单一同位素质量: 492.24129289
• SMILES: COC(=O)CCc1cccc(c1)N(Cc1ccc(cc1)c1ccc(cc1)N(C)C)C(=O)c1ccccc1
• Canonical SMILES: COC(=O)CCc1cccc(c1)N(C(=O)c1ccccc1)Cc1ccc(cc1)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C32H32N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h4-13,15-20,22H,14,21,23H2,1-3H3
• InChIKey: DOZHIHFHDOVTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{3-[N-({4-[4-(dimethylamino)phenyl]phenyl}methyl)benzamido]phenyl}propanoate
• IUPAC传统名: @fexaramine
• 别名: Fexaramine

登记号

• CAS号: 574013-66-4
• PubChem SID: 160965728
• PubChem CID: 5288210

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.5543723
• LogD (pH = 7.4): 6.6360035
• Log P: 6.63715
• 摩尔折射率: 149.5625 cm^3
• 极化性: 58.33202 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.96
• LOG S: -6.5
• 溶解度: 1.55e-04 g/l

详细说明

DrugBank - DB02545

Drug information: experimental