N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 739641
• 分子式: C28H27N3O4
• 平均质量: 469.53168
• 单一同位素质量: 469.20015636
• SMILES: c1(c2ncccc2ccc1)CN(Cc1cc(OCCNC(=O)c2cc3c(OCO3)cc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H27N3O4/c1-31(18-23-7-3-6-21-8-4-12-29-27(21)23)17-20-5-2-9-24(15-20)33-14-13-30-28(32)22-10-11-25-26(16-22)35-19-34-25/h2-12,15-16H,13-14,17-19H2,1H3,(H,30,32)
• InChIKey: ATUFVPYPBMEOTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[2-(3-{[methyl(8-quinolinylmethyl)amino]methyl}phenoxy)ethyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.58853
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.147439
• LogD (pH = 7.4): 2.8668535
• Log P: 4.1383696
• 摩尔折射率: 133.4288 cm^3
• 极化性: 52.83942 Å^3
• 极化表面积: 72.92 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: 6
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.74
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 9