2-methoxy-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 510946
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: c1(c(CN(C(=O)c2c(OC)cccc2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccccc1OC)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C28H33N3O5/c1-33-22-10-9-20-16-21(27(29-25(20)17-22)30-11-14-35-15-12-30)18-31(19-23-6-5-13-36-23)28(32)24-7-3-4-8-26(24)34-2/h3-4,7-10,16-17,23H,5-6,11-15,18-19H2,1-2H3
• InChIKey: RTRRAYFYWSAGEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2615514
• LogD (pH = 7.4): 3.7294252
• Log P: 3.7406135
• 摩尔折射率: 138.4614 cm^3
• 极化性: 53.874058 Å^3
• 极化表面积: 73.36 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: 6
• 质子供体: 0
• Log P: 4.69
• LOG S: -4.43
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6