(2E)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 528497
• 分子式: C25H29N3O2S
• 平均质量: 435.58166
• 单一同位素质量: 435.19804818
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)/C=C/c1sccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1)/C=C/c1cccs1
• InChI: InChI=1S/C25H29N3O2S/c1-18-7-4-8-19-15-20(25(27(2)3)26-24(18)19)16-28(17-21-9-5-13-30-21)23(29)12-11-22-10-6-14-31-22/h4,6-8,10-12,14-15,21H,5,9,13,16-17H2,1-3H3/b12-11+
• InChIKey: KHDFHUFIJDQSNS-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-3-(2-thienyl)acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8661046
• LogD (pH = 7.4): 5.199463
• Log P: 5.2060165
• 摩尔折射率: 128.1373 cm^3
• 极化性: 49.351063 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 5.36
• LOG S: -6.06
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6