N-(2-methoxyethyl)-1-methyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-1,3-benzodiazol-2-amine

• ChemBase编号: 642877
• 分子式: C17H21F3N4O3
• 平均质量: 386.3688496
• 单一同位素质量: 386.15657521
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC(C(F)(F)F)OCC1)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O3/c1-23-13-4-3-11(9-12(13)22-16(23)21-5-7-26-2)15(25)24-6-8-27-14(10-24)17(18,19)20/h3-4,9,14H,5-8,10H2,1-2H3,(H,21,22)
• InChIKey: YBBQYWZZBHIADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-1,3-benzodiazol-2-amine
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,3-benzodiazol-2-amine
• 别名: N-(2-methoxyethyl)-1-methyl-5-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-1H-benzimidazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1227895
• LogD (pH = 7.4): 1.6716286
• Log P: 1.687588
• 摩尔折射率: 93.6424 cm^3
• 极化性: 35.103863 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.59
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6