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

• ChemBase编号: 559870
• 分子式: C28H33N3O3S
• 平均质量: 491.64492
• 单一同位素质量: 491.22426293
• SMILES: c1(c(CN(C(=O)Cc2cscc2)CC2OCCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CC1CCCO1)Cc1cscc1
• InChI: InChI=1S/C28H33N3O3S/c32-27(13-20-6-12-35-19-20)31(18-25-5-2-9-34-25)17-24-15-23-14-21-3-1-4-22(21)16-26(23)29-28(24)30-7-10-33-11-8-30/h6,12,14-16,19,25H,1-5,7-11,13,17-18H2
• InChIKey: JRGJFCFRLOIGGC-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)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.30299
• LogD (pH = 7.4): 4.81132
• Log P: 4.824249
• 摩尔折射率: 139.5734 cm^3
• 极化性: 54.18218 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.76
• LOG S: -6.26
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7