3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide

• ChemBase编号: 344460
• 分子式: C15H19F3N6O3
• 平均质量: 388.3449696
• 单一同位素质量: 388.14707316
• SMILES: c1(n(nnn1)CCC(=O)NC(C(F)(F)F)c1occc1)CN1CCOCC1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccco1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C15H19F3N6O3/c16-15(17,18)14(11-2-1-7-27-11)19-13(25)3-4-24-12(20-21-22-24)10-23-5-8-26-9-6-23/h1-2,7,14H,3-6,8-10H2,(H,19,25)
• InChIKey: BGCISLZYTLHCNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide
• 别名: 3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.787678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.028234055
• LogD (pH = 7.4): 0.06397385
• Log P: 0.080087036
• 摩尔折射率: 100.1055 cm^3
• 极化性: 32.5825 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.74
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7