N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 536303
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(C(=O)N(CC2OCCC2)CCOc2ccccc2)cc2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c26-23(19-15-18-7-4-5-11-22(18)24-16-19)25(17-21-10-6-13-27-21)12-14-28-20-8-2-1-3-9-20/h1-3,8-9,15-16,21H,4-7,10-14,17H2
• InChIKey: DEUJGFCPHJQPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-(2-phenoxyethyl)-N-(tetrahydrofuran-2-ylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3997164
• LogD (pH = 7.4): 3.4418085
• Log P: 3.4423747
• 摩尔折射率: 108.6382 cm^3
• 极化性: 41.871243 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.43
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7