(1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine

• ChemBase编号: 836918
• 分子式: C27H31N5O3S
• 平均质量: 505.63174
• 单一同位素质量: 505.21476088
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccc(CN(Cc3sc4c(c3)cccc4)C)cc2)nonc1C
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C27H31N5O3S/c1-20-26(29-35-28-20)27(33)32-13-11-31(12-14-32)15-16-34-23-9-7-21(8-10-23)18-30(2)19-24-17-22-5-3-4-6-25(22)36-24/h3-10,17H,11-16,18-19H2,1-2H3
• InChIKey: ZFXYNXHSCHNJNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• 别名: (1-benzothien-2-ylmethyl)methyl[4-(2-{4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-1-piperazinyl}ethoxy)benzyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.32034153
• LogD (pH = 7.4): 2.097873
• Log P: 3.5428073
• 摩尔折射率: 142.4017 cm^3
• 极化性: 54.970222 Å^3
• 极化表面积: 74.94 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: 7
• 质子供体: 0
• Log P: 5.07
• LOG S: -3.09
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 9