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

• ChemBase编号: 850429
• 分子式: C30H35N5O3
• 平均质量: 513.6306
• 单一同位素质量: 513.27399001
• 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/C30H35N5O3/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/h4,7,12,15-18H,3,5-6,8-11,13-14,19-20H2,1-2H3
• InChIKey: LUCPRSNEOACMGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.721744
• LogD (pH = 7.4): 4.2330117
• Log P: 4.245977
• 摩尔折射率: 159.3374 cm^3
• 极化性: 56.835217 Å^3
• 极化表面积: 76.63 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: 4.5
• LOG S: -6.94
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 8