(1-benzothiophen-2-ylmethyl)({[4-({1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl}oxy)phenyl]methyl})methylamine

• ChemBase编号: 432366
• 分子式: C27H31N3O4S2
• 平均质量: 525.68274
• 单一同位素质量: 525.17559849
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCC(CC1)Oc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OC1CCN(CC1)S(=O)(=O)c1c(C)onc1C
• InChI: InChI=1S/C27H31N3O4S2/c1-19-27(20(2)34-28-19)36(31,32)30-14-12-24(13-15-30)33-23-10-8-21(9-11-23)17-29(3)18-25-16-22-6-4-5-7-26(22)35-25/h4-11,16,24H,12-15,17-18H2,1-3H3
• InChIKey: GFONMSGSVSWZJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)({[4-({1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl}oxy)phenyl]methyl})methylamine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)[(4-{[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine
• 别名: (1-benzothien-2-ylmethyl)[4-({1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-piperidinyl}oxy)benzyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95800644
• LogD (pH = 7.4): 2.6314938
• Log P: 4.0486507
• 摩尔折射率: 143.4562 cm^3
• 极化性: 56.67469 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.71
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7