1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 789875
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C21H27N3O3/c1-23-14-17(19(25)16-6-2-3-7-18(16)23)20(26)22-21(8-4-5-9-21)15-24-10-12-27-13-11-24/h2-3,6-7,14H,4-5,8-13,15H2,1H3,(H,22,26)
• InChIKey: OXANZNWPVPDIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxoquinoline-3-carboxamide
• 别名: 1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.200618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9100762
• LogD (pH = 7.4): 1.8262504
• Log P: 1.8684535
• 摩尔折射率: 105.4431 cm^3
• 极化性: 40.14024 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.55
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4