N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 571266
• 分子式: C28H31N3O6
• 平均质量: 505.56224
• 单一同位素质量: 505.22128573
• SMILES: c1(c(CN(C(=O)c2cc3c(OCO3)cc2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc2c(c1)OCO2)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C28H31N3O6/c1-33-22-6-4-19-13-21(27(29-24(19)15-22)30-8-11-34-12-9-30)16-31(17-23-3-2-10-35-23)28(32)20-5-7-25-26(14-20)37-18-36-25/h4-7,13-15,23H,2-3,8-12,16-18H2,1H3
• InChIKey: XNXWQBJXNDHKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.042456
• LogD (pH = 7.4): 3.51033
• Log P: 3.5215182
• 摩尔折射率: 137.7651 cm^3
• 极化性: 53.828186 Å^3
• 极化表面积: 82.59 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: 7
• 质子供体: 0
• Log P: 4.26
• LOG S: -3.56
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 6