3-[2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea

• ChemBase编号: 457882
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(nnnc1)c1cc(NC(=O)NCC2CN(CCOC2)C)c(c(c1)C)C
• Canonical SMILES: CN1CCOCC(C1)CNC(=O)Nc1cc(cc(c1C)C)n1cnnn1
• InChI: InChI=1S/C17H25N7O2/c1-12-6-15(24-11-19-21-22-24)7-16(13(12)2)20-17(25)18-8-14-9-23(3)4-5-26-10-14/h6-7,11,14H,4-5,8-10H2,1-3H3,(H2,18,20,25)
• InChIKey: ASYTVTFLZIQDJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea
• IUPAC传统名: 3-[2,3-dimethyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]-1-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea
• 别名: N-[2,3-dimethyl-5-(1H-tetrazol-1-yl)phenyl]-N'-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.451341
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5629792
• LogD (pH = 7.4): 0.21006723
• Log P: 1.0192838
• 摩尔折射率: 103.1627 cm^3
• 极化性: 37.762524 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.24
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4