4-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 838900
• 分子式: C19H17Cl2N3O2
• 平均质量: 390.26318
• 单一同位素质量: 389.06978216
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)c2nc([nH]c2ccc1)C
• Canonical SMILES: Cc1nc2c([nH]1)cccc2C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C19H17Cl2N3O2/c1-11-22-16-4-2-3-13(18(16)23-11)19(25)24-7-8-26-17(10-24)12-5-6-14(20)15(21)9-12/h2-6,9,17H,7-8,10H2,1H3,(H,22,23)
• InChIKey: PRPVTKGTRMPONP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 4-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-2-methyl-1H-1,3-benzodiazole
• 别名: 4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]carbonyl}-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.505671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.260289
• LogD (pH = 7.4): 3.4512234
• Log P: 3.4543903
• 摩尔折射率: 101.2479 cm^3
• 极化性: 39.939014 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.07
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2