N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-2,3-dimethoxy-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 315872
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)c1c(c(OC)ccc1)OC)CC1OCCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1
• InChI: InChI=1S/C27H33N3O4/c1-18-9-6-10-19-15-20(26(29(2)3)28-24(18)19)16-30(17-21-11-8-14-34-21)27(31)22-12-7-13-23(32-4)25(22)33-5/h6-7,9-10,12-13,15,21H,8,11,14,16-17H2,1-5H3
• InChIKey: HHTKNEPRSXMIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-2,3-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-2,3-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-2,3-dimethoxy-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1326246
• LogD (pH = 7.4): 4.4659815
• Log P: 4.472535
• 摩尔折射率: 134.4281 cm^3
• 极化性: 51.997677 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.55
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5