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

• ChemBase编号: 520863
• 分子式: C29H39N3O3
• 平均质量: 477.63826
• 单一同位素质量: 477.29914212
• SMILES: c1(c(CN(C(=O)C2CCCCC2)CC2OCCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CC1CCCO1)C1CCCCC1
• InChI: InChI=1S/C29H39N3O3/c33-29(21-6-2-1-3-7-21)32(20-26-10-5-13-35-26)19-25-17-24-16-22-8-4-9-23(22)18-27(24)30-28(25)31-11-14-34-15-12-31/h16-18,21,26H,1-15,19-20H2
• InChIKey: RKOXXRGOMUVGLQ-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)cyclohexanecarboxamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• 别名: N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(tetrahydro-2-furanylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.801709
• LogD (pH = 7.4): 5.31004
• Log P: 5.3229694
• 摩尔折射率: 138.9479 cm^3
• 极化性: 54.425888 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.57
• LOG S: -5.6
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6