2-ethyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)butanamide

• ChemBase编号: 436681
• 分子式: C28H39N3O3
• 平均质量: 465.62756
• 单一同位素质量: 465.29914212
• SMILES: c1(c(CN(C(=O)C(CC)CC)CC2OCCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: CCC(C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CC1CCCO1)CC
• InChI: InChI=1S/C28H39N3O3/c1-3-20(4-2)28(32)31(19-25-9-6-12-34-25)18-24-16-23-15-21-7-5-8-22(21)17-26(23)29-27(24)30-10-13-33-14-11-30/h15-17,20,25H,3-14,18-19H2,1-2H3
• InChIKey: VBCFUQAXLSHALK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.820867
• LogD (pH = 7.4): 5.3291974
• Log P: 5.3421264
• 摩尔折射率: 136.1491 cm^3
• 极化性: 53.3144 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 5.44
• LOG S: -4.83
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6