N-[(6-chloropyridin-3-yl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 645824
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c1(C(=O)N(Cc2cnc(Cl)cc2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: Clc1ccc(cn1)CN(C(=O)c1coc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C17H20ClN3O3/c1-20(10-13-2-3-16(18)19-9-13)17(22)14-8-15(24-12-14)11-21-4-6-23-7-5-21/h2-3,8-9,12H,4-7,10-11H2,1H3
• InChIKey: VYJCFSQTHXXJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0554246
• LogD (pH = 7.4): 1.3792247
• Log P: 1.3854038
• 摩尔折射率: 93.2597 cm^3
• 极化性: 35.082756 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.19
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5