N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 371897
• 分子式: C18H23F3N6O2
• 平均质量: 412.4094296
• 单一同位素质量: 412.18345867
• SMILES: c1(n(nnn1)CCC(=O)N(Cc1cc(C(F)(F)F)ccc1)C)CN1CCOCC1
• Canonical SMILES: O=C(N(Cc1cccc(c1)C(F)(F)F)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H23F3N6O2/c1-25(12-14-3-2-4-15(11-14)18(19,20)21)17(28)5-6-27-16(22-23-24-27)13-26-7-9-29-10-8-26/h2-4,11H,5-10,12-13H2,1H3
• InChIKey: QWHNBAOKUXUTHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: N-methyl-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: N-methyl-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0548588
• LogD (pH = 7.4): 1.1058118
• Log P: 1.1065016
• 摩尔折射率: 113.4647 cm^3
• 极化性: 37.305782 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.66
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7