N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 507837
• 分子式: C17H22F2N6O2
• 平均质量: 380.3923864
• 单一同位素质量: 380.17723041
• SMILES: c1(n(nnn1)CCC(=O)NCc1c(c(ccc1F)C)F)CN1CCOCC1
• Canonical SMILES: O=C(NCc1c(F)ccc(c1F)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H22F2N6O2/c1-12-2-3-14(18)13(17(12)19)10-20-16(26)4-5-25-15(21-22-23-25)11-24-6-8-27-9-7-24/h2-3H,4-11H2,1H3,(H,20,26)
• InChIKey: HUQUANCRIFQRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-(2,6-difluoro-3-methylbenzyl)-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.990096
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7521596
• LogD (pH = 7.4): 0.8031124
• Log P: 0.8038024
• 摩尔折射率: 108.0683 cm^3
• 极化性: 35.53598 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.07
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7