3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 363737
• 分子式: C30H39N5O3
• 平均质量: 517.66236
• 单一同位素质量: 517.30529013
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2C)C)CC2OCCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CC1CCCO1)CCn1nc(cc1C)C
• InChI: InChI=1S/C30H39N5O3/c1-21-15-22(2)35(32-21)9-8-29(36)34(20-27-7-4-12-38-27)19-26-17-25-16-23-5-3-6-24(23)18-28(25)31-30(26)33-10-13-37-14-11-33/h15-18,27H,3-14,19-20H2,1-2H3
• InChIKey: ABMMJZOXTJWIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3555555
• LogD (pH = 7.4): 3.8668787
• Log P: 3.879846
• 摩尔折射率: 160.5886 cm^3
• 极化性: 57.709633 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: 4.67
• LOG S: -6.77
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8