5-chloro-N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 562578
• 分子式: C26H28ClN3O3
• 平均质量: 465.97182
• 单一同位素质量: 465.18191945
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)NCC(Oc1cc(CN(Cc2cocc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC(CNC(=O)c1[nH]c2c(c1C)cc(cc2)Cl)C
• InChI: InChI=1S/C26H28ClN3O3/c1-17(13-28-26(31)25-18(2)23-12-21(27)7-8-24(23)29-25)33-22-6-4-5-19(11-22)14-30(3)15-20-9-10-32-16-20/h4-12,16-17,29H,13-15H2,1-3H3,(H,28,31)
• InChIKey: PCQXJOZAMZVIFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-3-methyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-[2-(3-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)propyl]-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.440106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7621768
• LogD (pH = 7.4): 4.4956083
• Log P: 5.0505314
• 摩尔折射率: 131.4828 cm^3
• 极化性: 51.295467 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.04
• LOG S: -5.57
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 9