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

• ChemBase编号: 369840
• 分子式: C28H33N5O4
• 平均质量: 503.59272
• 单一同位素质量: 503.25325456
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)CCn1nc(cc1)C)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCn1ccc(n1)C)Cc1ccco1)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C28H33N5O4/c1-20-10-14-33(30-20)15-11-26(34)32(19-22-7-6-16-37-22)18-21-17-23-24(35-2)8-9-25(36-3)27(23)29-28(21)31-12-4-5-13-31/h6-10,14,16-17H,4-5,11-13,15,18-19H2,1-3H3
• InChIKey: FANZCBHGYSIZJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.322774
• LogD (pH = 7.4): 3.3473632
• Log P: 3.3476856
• 摩尔折射率: 152.6994 cm^3
• 极化性: 54.786415 Å^3
• 极化表面积: 85.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.93
• 极化表面积: 85.86 Å^2
• 可自由旋转的化学键: 8