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

• ChemBase编号: 356793
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1(nnnc1)c1cc(NC(=O)NCCN2CCOCC2)c(c(c1)C)C
• Canonical SMILES: O=C(Nc1cc(cc(c1C)C)n1cnnn1)NCCN1CCOCC1
• InChI: InChI=1S/C16H23N7O2/c1-12-9-14(23-11-18-20-21-23)10-15(13(12)2)19-16(24)17-3-4-22-5-7-25-8-6-22/h9-11H,3-8H2,1-2H3,(H2,17,19,24)
• InChIKey: KERRXVZMYONXAU-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-[2-(morpholin-4-yl)ethyl]urea
• IUPAC传统名: 3-[2,3-dimethyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]-1-[2-(morpholin-4-yl)ethyl]urea
• 别名: N-[2,3-dimethyl-5-(1H-tetrazol-1-yl)phenyl]-N'-(2-morpholin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.445851
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.20387243
• LogD (pH = 7.4): 0.94010335
• Log P: 0.9654979
• 摩尔折射率: 98.6053 cm^3
• 极化性: 35.926918 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.28
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5