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

• ChemBase编号: 387484
• 分子式: C30H31N3O3
• 平均质量: 481.58544
• 单一同位素质量: 481.23654187
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)C)Cc2occc2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)Cc1ccco1
• InChI: InChI=1S/C30H31N3O3/c1-21-7-9-22(10-8-21)30(34)33(20-27-6-3-13-36-27)19-26-17-25-16-23-4-2-5-24(23)18-28(25)31-29(26)32-11-14-35-15-12-32/h3,6-10,13,16-18H,2,4-5,11-12,14-15,19-20H2,1H3
• InChIKey: FOQUCFAZAHCQPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.422044
• LogD (pH = 7.4): 5.9302692
• Log P: 5.9431934
• 摩尔折射率: 142.2062 cm^3
• 极化性: 54.375515 Å^3
• 极化表面积: 58.81 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: 5.28
• LOG S: -6.53
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6