1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 427791
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)c(nc(s1)OC)C
• Canonical SMILES: COc1sc(c(n1)C)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C18H23N3O2S/c1-13-7-4-5-8-15(13)20-9-6-10-21(12-11-20)17(22)16-14(2)19-18(23-3)24-16/h4-5,7-8H,6,9-12H2,1-3H3
• InChIKey: WMLBOAJQEIVOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9053552
• LogD (pH = 7.4): 3.030192
• Log P: 3.0320404
• 摩尔折射率: 96.9055 cm^3
• 极化性: 36.24174 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.43
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3