1-methyl-N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]azepane-2-carboxamide

• ChemBase编号: 518820
• 分子式: C28H36N4O2
• 平均质量: 460.61104
• 单一同位素质量: 460.28382641
• SMILES: c1(c2ncccc2ccc1)CN(Cc1cc(OCCNC(=O)C2N(C)CCCCC2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C28H36N4O2/c1-31(21-24-11-7-10-23-12-8-15-29-27(23)24)20-22-9-6-13-25(19-22)34-18-16-30-28(33)26-14-4-3-5-17-32(26)2/h6-13,15,19,26H,3-5,14,16-18,20-21H2,1-2H3,(H,30,33)
• InChIKey: PXXLZIHZSLQOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]azepane-2-carboxamide
• 别名: 1-methyl-N-[2-(3-{[methyl(8-quinolinylmethyl)amino]methyl}phenoxy)ethyl]-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.480823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5293854
• LogD (pH = 7.4): 1.9635957
• Log P: 4.0593514
• 摩尔折射率: 136.9087 cm^3
• 极化性: 54.734753 Å^3
• 极化表面积: 57.7 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: 4.32
• LOG S: -3.5
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9