2-ethyl-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)butanamide

• ChemBase编号: 385808
• 分子式: C26H32N2O2S
• 平均质量: 436.60948
• 单一同位素质量: 436.21844927
• SMILES: n1c(c(CN(C(=O)C(CC)CC)CC2OCCC2)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: CCC(C(=O)N(Cc1cc2ccc(cc2nc1c1cccs1)C)CC1CCCO1)CC
• InChI: InChI=1S/C26H32N2O2S/c1-4-19(5-2)26(29)28(17-22-8-6-12-30-22)16-21-15-20-11-10-18(3)14-23(20)27-25(21)24-9-7-13-31-24/h7,9-11,13-15,19,22H,4-6,8,12,16-17H2,1-3H3
• InChIKey: LEYLCLBLCSPZGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: 2-ethyl-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)butanamide
• 别名: 2-ethyl-N-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)butanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 5.85
• LOG S: -5.69

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.1730957
• LogD (pH = 7.4): 6.1740727
• Log P: 6.174085
• 摩尔折射率: 126.1466 cm^3
• 极化性: 51.63488 Å^3
• 极化表面积: 42.43 Å^2