N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide

• ChemBase编号: 421653
• 分子式: C28H32N2O5S
• 平均质量: 508.62908
• 单一同位素质量: 508.20319313
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2cc(cc(c2)OC)OC)cc1)c1c(ccs1)C
• Canonical SMILES: COc1cc(COc2ccc(cc2)CN(C(=O)c2sccc2C)[C@H]2CCCCNC2=O)cc(c1)OC
• InChI: InChI=1S/C28H32N2O5S/c1-19-11-13-36-26(19)28(32)30(25-6-4-5-12-29-27(25)31)17-20-7-9-22(10-8-20)35-18-21-14-23(33-2)16-24(15-21)34-3/h7-11,13-16,25H,4-6,12,17-18H2,1-3H3,(H,29,31)/t25-/m0/s1
• InChIKey: PXSXXJUYZTUKEL-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• IUPAC传统名: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• 别名: N-{4-[(3,5-dimethoxybenzyl)oxy]benzyl}-3-methyl-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.773211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6305127
• LogD (pH = 7.4): 4.630512
• Log P: 4.6305127
• 摩尔折射率: 140.1665 cm^3
• 极化性: 53.707798 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 5.11
• LOG S: -5.65
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7