3-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-[2-(morpholin-4-yl)ethyl]urea

• ChemBase编号: 397858
• 分子式: C16H23N7O3
• 平均质量: 361.39892
• 单一同位素质量: 361.18623763
• SMILES: n1(nnnc1C)c1cc(NC(=O)NCCN2CCOCC2)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)NCCN2CCOCC2)cc(c1)n1nnnc1C
• InChI: InChI=1S/C16H23N7O3/c1-12-19-20-21-23(12)14-9-13(10-15(11-14)25-2)18-16(24)17-3-4-22-5-7-26-8-6-22/h9-11H,3-8H2,1-2H3,(H2,17,18,24)
• InChIKey: MLYYBWCKMFUKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-[2-(morpholin-4-yl)ethyl]urea
• IUPAC传统名: 3-[3-methoxy-5-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-1-[2-(morpholin-4-yl)ethyl]urea
• 别名: N-[3-methoxy-5-(5-methyl-1H-tetrazol-1-yl)phenyl]-N'-(2-morpholin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 12.951135
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8424531
• LogD (pH = 7.4): -0.12032312
• Log P: -0.09595141
• 摩尔折射率: 99.4268 cm^3
• 极化性: 36.70864 Å^3
• 极化表面积: 106.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.38
• 极化表面积: 106.43 Å^2
• 可自由旋转的化学键: 6