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

• ChemBase编号: 838785
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: c1(c(CN(C(=O)C(C)C)CC2OCCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: CC(C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CC1CCCO1)C
• InChI: InChI=1S/C26H35N3O3/c1-18(2)26(30)29(17-23-7-4-10-32-23)16-22-14-21-13-19-5-3-6-20(19)15-24(21)27-25(22)28-8-11-31-12-9-28/h13-15,18,23H,3-12,16-17H2,1-2H3
• InChIKey: VHBKUYZJFCNNID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 2-methyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 2-methyl-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): 3.93173
• LogD (pH = 7.4): 4.44006
• Log P: 4.452989
• 摩尔折射率: 126.9471 cm^3
• 极化性: 49.62752 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: 4.38
• LOG S: -4.92
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5