N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(3-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 496930
• 分子式: C27H31N5O5
• 平均质量: 505.56554
• 单一同位素质量: 505.23251912
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)Cn1nc(cc1)C)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)Cn1ccc(n1)C)Cc1ccco1)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C27H31N5O5/c1-19-8-9-32(29-19)18-25(33)31(17-21-5-4-12-37-21)16-20-15-22-23(34-2)6-7-24(35-3)26(22)28-27(20)30-10-13-36-14-11-30/h4-9,12,15H,10-11,13-14,16-18H2,1-3H3
• InChIKey: VEXPGTNOTOSFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 极化表面积: 95.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4639556
• LogD (pH = 7.4): 2.4860857
• Log P: 2.4863749
• 摩尔折射率: 149.5335 cm^3
• 极化性: 53.648872 Å^3

Provided by Chembridge

• 极化表面积: 95.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.1