3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 794034
• 分子式: C28H37N5O4
• 平均质量: 507.62448
• 单一同位素质量: 507.28455469
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2C)C)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1nc(cc1C)C)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C28H37N5O4/c1-20-15-21(2)33(30-20)9-8-27(34)32(19-25-5-4-12-37-25)18-23-16-22-6-7-24(35-3)17-26(22)29-28(23)31-10-13-36-14-11-31/h6-7,15-17,25H,4-5,8-14,18-19H2,1-3H3
• InChIKey: QALODBHFHZNTFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2323456
• LogD (pH = 7.4): 2.703261
• Log P: 2.7144895
• 摩尔折射率: 154.1706 cm^3
• 极化性: 55.589676 Å^3
• 极化表面积: 81.95 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: 7
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.19
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 8