N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide

• ChemBase编号: 356823
• 分子式: C28H26FN3O4S
• 平均质量: 519.5871432
• 单一同位素质量: 519.16280555
• SMILES: c1(c(CN(C(=O)Cc2cscc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(cc2)F)N1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)Cc1ccsc1)Cc1ccc2c(c1)OCO2)N1CCOCC1
• InChI: InChI=1S/C28H26FN3O4S/c29-23-3-2-21-13-22(28(30-24(21)14-23)31-6-8-34-9-7-31)16-32(27(33)12-20-5-10-37-17-20)15-19-1-4-25-26(11-19)36-18-35-25/h1-5,10-11,13-14,17H,6-9,12,15-16,18H2
• InChIKey: YOBMLMRXLWAPDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.792671
• LogD (pH = 7.4): 4.887032
• Log P: 4.888383
• 摩尔折射率: 139.0334 cm^3
• 极化性: 53.942432 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.41
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7