1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 659540
• 分子式: C15H17Cl2N5O2
• 平均质量: 370.23378
• 单一同位素质量: 369.07593017
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CCn1nnnc1C
• InChI: InChI=1S/C15H17Cl2N5O2/c1-10-18-19-20-22(10)5-4-15(23)21-6-7-24-14(9-21)11-2-3-12(16)13(17)8-11/h2-3,8,14H,4-7,9H2,1H3
• InChIKey: XADAPNDZBXOSSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 2-(3,4-dichlorophenyl)-4-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6050105
• LogD (pH = 7.4): 1.6050111
• Log P: 1.6050111
• 摩尔折射率: 103.3418 cm^3
• 极化性: 34.726242 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 2.03
• LOG S: -3.63
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4