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

• ChemBase编号: 338691
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CCOC)Cc1sc(nc1C)C
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)Cc1sc(nc1C)C)C(=O)OC
• InChI: InChI=1S/C18H21N3O4S/c1-11-16(26-12(2)19-11)10-21-15-9-13(17(22)25-4)5-6-14(15)20(18(21)23)7-8-24-3/h5-6,9H,7-8,10H2,1-4H3
• InChIKey: GIVPJILJIAGFEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 3-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methoxyethyl)-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): 1.9604601
• LogD (pH = 7.4): 1.9620298
• Log P: 1.9620498
• 摩尔折射率: 97.9327 cm^3
• 极化性: 37.205673 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: 2.67
• LOG S: -4.22
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 7