{[3-(2-{4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)(naphthalen-1-ylmethyl)amine

• ChemBase编号: 421829
• 分子式: C30H36N4O4S
• 平均质量: 548.69624
• 单一同位素质量: 548.24572665
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCN(CC1)CCOc1cc(CN(Cc2c3c(ccc2)cccc3)C)ccc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C30H36N4O4S/c1-23-30(24(2)38-31-23)39(35,36)34-16-14-33(15-17-34)18-19-37-28-12-6-8-25(20-28)21-32(3)22-27-11-7-10-26-9-4-5-13-29(26)27/h4-13,20H,14-19,21-22H2,1-3H3
• InChIKey: UUNXEFPAWWUPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-{4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: [(3-{2-[4-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• 别名: 1-[3-(2-{4-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-1-piperazinyl}ethoxy)phenyl]-N-methyl-N-(1-naphthylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.31012937
• LogD (pH = 7.4): 2.296586
• Log P: 3.8686213
• 摩尔折射率: 155.4003 cm^3
• 极化性: 61.380424 Å^3
• 极化表面积: 79.12 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: 8
• 质子供体: 0
• Log P: 5.04
• LOG S: -3.08
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 9