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

• ChemBase编号: 558102
• 分子式: C31H35N5O4S
• 平均质量: 573.7057
• 单一同位素质量: 573.24097563
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2C)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1nc(cc1C)C)Cc1ccc2c(c1)OCO2)N1CCOCC1
• InChI: InChI=1S/C31H35N5O4S/c1-21-14-22(2)36(33-21)9-8-30(37)35(18-23-4-7-28-29(15-23)40-20-39-28)19-25-16-24-5-6-26(41-3)17-27(24)32-31(25)34-10-12-38-13-11-34/h4-7,14-17H,8-13,18-20H2,1-3H3
• InChIKey: RQMGOSXXGIFHBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.2963214
• LogD (pH = 7.4): 4.4275413
• Log P: 4.4294953
• 摩尔折射率: 172.5911 cm^3
• 极化性: 62.68147 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: 4.44
• LOG S: -6.59
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 8