N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 727294
• 分子式: C28H33N3O6
• 平均质量: 507.57812
• 单一同位素质量: 507.23693579
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCC(=O)N(Cc1cc2c(OC)ccc(c2nc1N1CCOCC1)OC)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C28H33N3O6/c1-4-26(32)31(17-20-18-36-23-7-5-6-8-24(23)37-20)16-19-15-21-22(33-2)9-10-25(34-3)27(21)29-28(19)30-11-13-35-14-12-30/h5-10,15,20H,4,11-14,16-18H2,1-3H3
• InChIKey: VSRUBZZNTMPXMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.5214686
• LogD (pH = 7.4): 3.5427282
• Log P: 3.5430062
• 摩尔折射率: 138.8797 cm^3
• 极化性: 54.765396 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.91
• LOG S: -2.81
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 5