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

• ChemBase编号: 666248
• 分子式: C30H31N3O7
• 平均质量: 545.58304
• 单一同位素质量: 545.21620035
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)c1cocc1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccoc1)CC1COc3c(O1)cccc3)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C30H31N3O7/c1-35-24-7-8-27(36-2)28-23(24)15-21(29(31-28)32-10-13-37-14-11-32)16-33(30(34)20-9-12-38-18-20)17-22-19-39-25-5-3-4-6-26(25)40-22/h3-9,12,15,18,22H,10-11,13-14,16-17,19H2,1-2H3
• InChIKey: VXBNYHPHNNIVLB-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}furan-3-carboxamide
• 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}furan-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-furamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.8153563
• LogD (pH = 7.4): 3.8366125
• Log P: 3.8368905
• 摩尔折射率: 147.4367 cm^3
• 极化性: 57.342453 Å^3
• 极化表面积: 95.73 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: 8
• 质子供体: 0
• Log P: 5.21
• LOG S: -4.74
• 极化表面积: 95.73 Å^2
• 可自由旋转的化学键: 6