1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

• ChemBase编号: 464094
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)NCC2c3c(CCO2)cccc3)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnn(n1)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H22N6O2/c1-13-7-8-15(19-23-25-26(2)24-19)11-17(13)22-20(27)21-12-18-16-6-4-3-5-14(16)9-10-28-18/h3-8,11,18H,9-10,12H2,1-2H3,(H2,21,22,27)
• InChIKey: WRHPGJMJNMGWTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6825902
• LogD (pH = 7.4): 3.6825898
• Log P: 3.6825902
• 摩尔折射率: 130.7497 cm^3
• 极化性: 40.20334 Å^3
• 极化表面积: 93.96 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: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.51
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 4