N-[2-(3,4-dihydro-2H-1-benzopyran-6-ylformamido)ethyl]-2,2,2-trifluoroacetamide

• ChemBase编号: 316146
• 分子式: C14H15F3N2O3
• 平均质量: 316.2757096
• 单一同位素质量: 316.10347701
• SMILES: C(C(=O)NCCNC(=O)c1cc2c(OCCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)NCCNC(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C14H15F3N2O3/c15-14(16,17)13(21)19-6-5-18-12(20)10-3-4-11-9(8-10)2-1-7-22-11/h3-4,8H,1-2,5-7H2,(H,18,20)(H,19,21)
• InChIKey: LCKCCBVZKUZKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dihydro-2H-1-benzopyran-6-ylformamido)ethyl]-2,2,2-trifluoroacetamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-1-benzopyran-6-ylformamido)ethyl]-2,2,2-trifluoroacetamide
• 别名: N-{2-[(2,2,2-trifluoroacetyl)amino]ethyl}chromane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 5.98184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4208063
• LogD (pH = 7.4): 0.69473815
• Log P: 1.5285395
• 摩尔折射率: 72.8107 cm^3
• 极化性: 26.624063 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.21
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4