8-chloro-N-(1,4-dioxan-2-ylmethyl)-2-(furan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 410585
• 分子式: C19H17ClN2O4
• 平均质量: 372.80228
• 单一同位素质量: 372.08768471
• SMILES: n1c2c(c(cc1c1occc1)C(=O)NCC1OCCOC1)cccc2Cl
• Canonical SMILES: O=C(c1cc(nc2c1cccc2Cl)c1ccco1)NCC1COCCO1
• InChI: InChI=1S/C19H17ClN2O4/c20-15-4-1-3-13-14(19(23)21-10-12-11-24-7-8-25-12)9-16(22-18(13)15)17-5-2-6-26-17/h1-6,9,12H,7-8,10-11H2,(H,21,23)
• InChIKey: ICDOPAKOJBKSTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-(1,4-dioxan-2-ylmethyl)-2-(furan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 8-chloro-N-(1,4-dioxan-2-ylmethyl)-2-(furan-2-yl)quinoline-4-carboxamide
• 别名: 8-chloro-N-(1,4-dioxan-2-ylmethyl)-2-(2-furyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.023344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6968749
• LogD (pH = 7.4): 2.6968749
• Log P: 2.6968749
• 摩尔折射率: 95.7025 cm^3
• 极化性: 39.357502 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.66
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 4