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

• ChemBase编号: 415705
• 分子式: C30H35N3O4
• 平均质量: 501.6166
• 单一同位素质量: 501.26275662
• SMILES: c1(c(CN(C(=O)c2cc(OC)ccc2)CC2OCCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C30H35N3O4/c1-35-26-8-3-7-23(17-26)30(34)33(20-27-9-4-12-37-27)19-25-16-24-15-21-5-2-6-22(21)18-28(24)31-29(25)32-10-13-36-14-11-32/h3,7-8,15-18,27H,2,4-6,9-14,19-20H2,1H3
• InChIKey: XROLGALQKWCNIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.384763
• LogD (pH = 7.4): 4.8930435
• Log P: 4.90597
• 摩尔折射率: 144.8794 cm^3
• 极化性: 55.99469 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.41
• LOG S: -5.76
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6