N-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)oxolane-2-carboxamide

• ChemBase编号: 819402
• 分子式: C27H29ClN2O3
• 平均质量: 464.98376
• 单一同位素质量: 464.18667048
• SMILES: n1c(c(CN(C(=O)C2OCCC2)CCOC)cc2c1cc1c(c2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: COCCN(C(=O)C1CCCO1)Cc1cc2cc3CCCc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C27H29ClN2O3/c1-32-13-11-30(27(31)25-6-3-12-33-25)17-22-15-21-14-19-4-2-5-20(19)16-24(21)29-26(22)18-7-9-23(28)10-8-18/h7-10,14-16,25H,2-6,11-13,17H2,1H3
• InChIKey: SIBWEAMJXCSQOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)oxolane-2-carboxamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)oxolane-2-carboxamide
• 别名: N-{[2-(4-chlorophenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.886799
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3281717
• LogD (pH = 7.4): 5.3404946
• Log P: 5.3406544
• 摩尔折射率: 130.0266 cm^3
• 极化性: 52.838577 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 5.48
• LOG S: -5.03
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6