methyl 2-[2-(4-chlorophenyl)morpholin-4-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 646403
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: c1(nc2c(n1C)ccc(C(=O)OC)c2)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n2C)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H20ClN3O3/c1-23-17-8-5-14(19(25)26-2)11-16(17)22-20(23)24-9-10-27-18(12-24)13-3-6-15(21)7-4-13/h3-8,11,18H,9-10,12H2,1-2H3
• InChIKey: DSFXEVLAHNDKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(4-chlorophenyl)morpholin-4-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 2-[2-(4-chlorophenyl)morpholin-4-yl]-1-methyl-1,3-benzodiazole-5-carboxylate
• 别名: methyl 2-[2-(4-chlorophenyl)morpholin-4-yl]-1-methyl-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3765845
• LogD (pH = 7.4): 4.4477415
• Log P: 4.448735
• 摩尔折射率: 103.9545 cm^3
• 极化性: 40.745953 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.67
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4