2-cyclopentyl-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 722835
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: c1(c(CN(C(=O)CC2CCCC2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CC1CCCC1)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C27H37N3O4/c1-32-23-9-8-21-16-22(27(28-25(21)17-23)29-10-13-33-14-11-29)18-30(19-24-7-4-12-34-24)26(31)15-20-5-2-3-6-20/h8-9,16-17,20,24H,2-7,10-15,18-19H2,1H3
• InChIKey: SQRMQAXTYFWQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-cyclopentyl-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 摩尔折射率: 132.504 cm^3
• 极化性: 52.29903 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4225318
• LogD (pH = 7.4): 3.8904552
• Log P: 3.9016454

Provided by Chembridge

• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.97