N-ethyl-4-({1-[(2-oxo-2H-chromen-7-yl)oxy]propan-2-yl}amino)piperidine-1-carboxamide

• ChemBase编号: 723883
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C(=O)(N1CCC(NC(COc2cc3oc(=O)ccc3cc2)C)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(COc1ccc2c(c1)oc(=O)cc2)C
• InChI: InChI=1S/C20H27N3O4/c1-3-21-20(25)23-10-8-16(9-11-23)22-14(2)13-26-17-6-4-15-5-7-19(24)27-18(15)12-17/h4-7,12,14,16,22H,3,8-11,13H2,1-2H3,(H,21,25)
• InChIKey: NXRVSCSQYOFNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-({1-[(2-oxo-2H-chromen-7-yl)oxy]propan-2-yl}amino)piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-({1-[(2-oxochromen-7-yl)oxy]propan-2-yl}amino)piperidine-1-carboxamide
• 别名: N-ethyl-4-({1-methyl-2-[(2-oxo-2H-chromen-7-yl)oxy]ethyl}amino)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.466004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0173104
• LogD (pH = 7.4): -1.0690492
• Log P: 1.1784989
• 摩尔折射率: 103.1993 cm^3
• 极化性: 39.787045 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.7
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6