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

• ChemBase编号: 842499
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(c(CN(C(=O)CC)CC2OCCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: CCC(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C25H33N3O3/c1-2-24(29)28(17-22-7-4-10-31-22)16-21-14-20-13-18-5-3-6-19(18)15-23(20)26-25(21)27-8-11-30-12-9-27/h13-15,22H,2-12,16-17H2,1H3
• InChIKey: ZGKLCSWJDBAMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.388743
• LogD (pH = 7.4): 3.8970737
• Log P: 3.910003
• 摩尔折射率: 122.3726 cm^3
• 极化性: 47.784462 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.9
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5