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

• ChemBase编号: 606809
• 分子式: C30H37N3O5
• 平均质量: 519.63188
• 单一同位素质量: 519.2733213
• SMILES: c1(c(CN(C(=O)CCc2c(OC)cccc2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CCc1ccccc1OC)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C30H37N3O5/c1-35-25-11-9-23-18-24(30(31-27(23)19-25)32-13-16-37-17-14-32)20-33(21-26-7-5-15-38-26)29(34)12-10-22-6-3-4-8-28(22)36-2/h3-4,6,8-9,11,18-19,26H,5,7,10,12-17,20-21H2,1-2H3
• InChIKey: HXMAYOFLNKFPDL-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}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-(2-methoxyphenyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.6862345
• LogD (pH = 7.4): 4.154157
• Log P: 4.1653476
• 摩尔折射率: 147.1138 cm^3
• 极化性: 57.7731 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.84
• LOG S: -5.08
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 8