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

• ChemBase编号: 703634
• 分子式: C29H29N3O3
• 平均质量: 467.55886
• 单一同位素质量: 467.2208918
• SMILES: O1C(C(=O)NCCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)Cc2c1cccc2
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCNC(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C29H29N3O3/c1-32(20-24-10-5-9-22-11-6-14-30-28(22)24)19-21-7-4-12-25(17-21)34-16-15-31-29(33)27-18-23-8-2-3-13-26(23)35-27/h2-14,17,27H,15-16,18-20H2,1H3,(H,31,33)
• InChIKey: JRMSQAXAVWWWOB-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]-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-[2-(3-{[methyl(8-quinolinylmethyl)amino]methyl}phenoxy)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.144824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4387796
• LogD (pH = 7.4): 3.1581938
• Log P: 4.4297104
• 摩尔折射率: 136.0084 cm^3
• 极化性: 54.25384 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: 4.03
• LOG S: -4.93
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 9