1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 748002
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N1CCCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C20H27N3OS/c1-14(2)19-21-16(4)18(25-19)20(24)23-11-7-10-22(12-13-23)17-9-6-5-8-15(17)3/h5-6,8-9,14H,7,10-13H2,1-4H3
• InChIKey: KAWNJTQNOORUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-[(2-isopropyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7453084
• LogD (pH = 7.4): 3.8701992
• Log P: 3.8720484
• 摩尔折射率: 104.6111 cm^3
• 极化性: 39.132416 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.17
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3