2,2-dimethyl-N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]oxane-4-carboxamide

• ChemBase编号: 830760
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: c1(c2ncccc2ccc1)CN(Cc1cc(OCCNC(=O)C2CC(OCC2)(C)C)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCNC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C28H35N3O3/c1-28(2)18-23(12-15-34-28)27(32)30-14-16-33-25-11-4-7-21(17-25)19-31(3)20-24-9-5-8-22-10-6-13-29-26(22)24/h4-11,13,17,23H,12,14-16,18-20H2,1-3H3,(H,30,32)
• InChIKey: SDYQUDGZJARTDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]oxane-4-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]oxane-4-carboxamide
• 别名: 2,2-dimethyl-N-[2-(3-{[methyl(8-quinolinylmethyl)amino]methyl}phenoxy)ethyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.626744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7881884
• LogD (pH = 7.4): 2.507603
• Log P: 3.7791193
• 摩尔折射率: 134.7991 cm^3
• 极化性: 53.875614 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.78
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 9