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

• ChemBase编号: 839877
• 分子式: C32H37N5O6
• 平均质量: 587.66608
• 单一同位素质量: 587.27438393
• SMILES: n1(nc(cc1C)C)CC(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)Cn1nc(cc1C)C)CC1COc3c(O1)cccc3)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C32H37N5O6/c1-21-15-22(2)37(34-21)19-30(38)36(18-24-20-42-27-7-5-6-8-28(27)43-24)17-23-16-25-26(39-3)9-10-29(40-4)31(25)33-32(23)35-11-13-41-14-12-35/h5-10,15-16,24H,11-14,17-20H2,1-4H3
• InChIKey: HPGXSHSFILKYHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 3.2517822
• LogD (pH = 7.4): 3.275527
• Log P: 3.275837
• 摩尔折射率: 172.3963 cm^3
• 极化性: 62.856045 Å^3
• 极化表面积: 100.41 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: 9
• 质子供体: 0
• Log P: 5.4
• LOG S: -5.11
• 极化表面积: 100.41 Å^2
• 可自由旋转的化学键: 7