2-methoxy-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 349069
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(c(CN(C(=O)COC)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COCC(=O)N(Cc1cc2ccc(cc2nc1N1CCCC1)OC)CC1CCCO1
• InChI: InChI=1S/C23H31N3O4/c1-28-16-22(27)26(15-20-6-5-11-30-20)14-18-12-17-7-8-19(29-2)13-21(17)24-23(18)25-9-3-4-10-25/h7-8,12-13,20H,3-6,9-11,14-16H2,1-2H3
• InChIKey: LCOKRRABYDCQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-methoxy-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-methoxy-N-{[7-methoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.767801
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9849107
• LogD (pH = 7.4): 2.481866
• Log P: 2.4942865
• 摩尔折射率: 116.2476 cm^3
• 极化性: 45.661083 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.93
• LOG S: -2.75
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6