N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 751598
• 分子式: C30H33N5O3
• 平均质量: 511.61472
• 单一同位素质量: 511.25833994
• SMILES: c1(c(CN(C(=O)c2ccc(n3nccc3)cc2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)n1cccn1)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C30H33N5O3/c1-37-26-12-9-23-18-24(29(32-28(23)19-26)33-14-2-3-15-33)20-34(21-27-6-4-17-38-27)30(36)22-7-10-25(11-8-22)35-16-5-13-31-35/h5,7-13,16,18-19,27H,2-4,6,14-15,17,20-21H2,1H3
• InChIKey: QDVKFUAYQPEHSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(pyrazol-1-yl)benzamide
• 别名: N-{[7-methoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-4-(1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0990143
• LogD (pH = 7.4): 4.5959816
• Log P: 4.6084013
• 摩尔折射率: 148.8264 cm^3
• 极化性: 57.74965 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.98
• LOG S: -6.44
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7