3-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 666357
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: Cn1c(=O)c(CN(Cc2ccco2)CCN2CCOCC2)cc2c1cccc2
• InChI: InChI=1S/C22H27N3O3/c1-23-21-7-3-2-5-18(21)15-19(22(23)26)16-25(17-20-6-4-12-28-20)9-8-24-10-13-27-14-11-24/h2-7,12,15H,8-11,13-14,16-17H2,1H3
• InChIKey: KAXFDFFICZFKNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}-1-methylquinolin-2-one
• 别名: 3-{[(2-furylmethyl)(2-morpholin-4-ylethyl)amino]methyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4366692
• LogD (pH = 7.4): 1.3038
• Log P: 1.8695982
• 摩尔折射率: 110.3508 cm^3
• 极化性: 42.19576 Å^3
• 极化表面积: 49.16 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: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.08
• 极化表面积: 50.85 Å^2
• 可自由旋转的化学键: 7