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

• ChemBase编号: 647851
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)Cl)OCC2)c2nc([nH]c2ccc1)C
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C19H18ClN3O2/c1-12-21-16-4-2-3-15(18(16)22-12)19(24)23-9-10-25-17(11-23)13-5-7-14(20)8-6-13/h2-8,17H,9-11H2,1H3,(H,21,22)
• InChIKey: DNGZJZMUNHBDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-chlorophenyl)morpholine-4-carbonyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 4-[2-(4-chlorophenyl)morpholine-4-carbonyl]-2-methyl-1H-1,3-benzodiazole
• 别名: 4-{[2-(4-chlorophenyl)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): 2.6562443
• LogD (pH = 7.4): 2.8471787
• Log P: 2.8503456
• 摩尔折射率: 96.4431 cm^3
• 极化性: 38.023952 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: 1.9
• LOG S: -3.42
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2