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

• ChemBase编号: 642084
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CC1CC1)Cc1c(ncs1)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(Cc1scnc1C)c(=O)n2CC1CC1
• InChI: InChI=1S/C18H19N3O3S/c1-11-16(25-10-19-11)9-21-15-7-13(17(22)24-2)5-6-14(15)20(18(21)23)8-12-3-4-12/h5-7,10,12H,3-4,8-9H2,1-2H3
• InChIKey: FEZWHHXTDJPZSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6663024
• LogD (pH = 7.4): 2.666535
• Log P: 2.6665378
• 摩尔折射率: 94.3905 cm^3
• 极化性: 35.839016 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.89
• LOG S: -4.27
• 极化表面积: 66.12 Å^2
• 可自由旋转的化学键: 6