N'-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N,N-dimethyl-N'-(pyridin-3-ylmethyl)butanediamide

• ChemBase编号: 410484
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: N(C(=O)CCC(=O)N(C)C)(Cc1cnccc1)Cc1cc(OCC2COCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC1COCC1)CN(C(=O)CCC(=O)N(C)C)Cc1cccnc1
• InChI: InChI=1S/C25H33N3O5/c1-27(2)24(29)8-9-25(30)28(16-20-5-4-11-26-14-20)15-19-6-7-22(31-3)23(13-19)33-18-21-10-12-32-17-21/h4-7,11,13-14,21H,8-10,12,15-18H2,1-3H3
• InChIKey: NGACNOPXSDKIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N,N-dimethyl-N'-(pyridin-3-ylmethyl)butanediamide
• IUPAC传统名: N'-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N,N-dimethyl-N'-(pyridin-3-ylmethyl)succinamide
• 别名: N-[4-methoxy-3-(tetrahydro-3-furanylmethoxy)benzyl]-N',N'-dimethyl-N-(3-pyridinylmethyl)succinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.74477994
• LogD (pH = 7.4): 0.81603277
• Log P: 0.81704223
• 摩尔折射率: 125.3566 cm^3
• 极化性: 48.549957 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.15
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 10