N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 442940
• 分子式: C29H29N3O4
• 平均质量: 483.55826
• 单一同位素质量: 483.21580642
• SMILES: C(=O)(c1cc2c(OCO2)cc1)NCC(Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC(CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C29H29N3O4/c1-20(16-31-29(33)24-8-12-27-28(15-24)35-19-34-27)36-25-9-5-21(6-10-25)17-32(2)18-22-7-11-26-23(14-22)4-3-13-30-26/h3-15,20H,16-19H2,1-2H3,(H,31,33)
• InChIKey: TYEWZXUYKNGNII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[2-(4-{[methyl(6-quinolinylmethyl)amino]methyl}phenoxy)propyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.584662
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5637538
• LogD (pH = 7.4): 3.298968
• Log P: 4.554945
• 摩尔折射率: 137.8476 cm^3
• 极化性: 54.682423 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: 4.04
• LOG S: -5.01
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 9