methyl 1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 746969
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CCOC)Cc1nc(sc1)C
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)Cc1csc(n1)C)C(=O)OC
• InChI: InChI=1S/C17H19N3O4S/c1-11-18-13(10-25-11)9-20-15-8-12(16(21)24-3)4-5-14(15)19(17(20)22)6-7-23-2/h4-5,8,10H,6-7,9H2,1-3H3
• InChIKey: MEZURSHTYPAXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-2,3-dihydro-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): 1.7702032
• LogD (pH = 7.4): 1.7795911
• Log P: 1.7797121
• 摩尔折射率: 93.0349 cm^3
• 极化性: 35.455257 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.72
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 7