1-(4-methanesulfonyl-1,4-diazepan-1-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 605050
• 分子式: C13H21N3O3S2
• 平均质量: 331.45414
• 单一同位素质量: 331.10243355
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCc2c(ncs2)C)CCC1)C
• Canonical SMILES: O=C(N1CCCN(CC1)S(=O)(=O)C)CCc1scnc1C
• InChI: InChI=1S/C13H21N3O3S2/c1-11-12(20-10-14-11)4-5-13(17)15-6-3-7-16(9-8-15)21(2,18)19/h10H,3-9H2,1-2H3
• InChIKey: MDOUJJYSANAWRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonyl-1,4-diazepan-1-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-(4-methanesulfonyl-1,4-diazepan-1-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 1-(methylsulfonyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7527463
• LogD (pH = 7.4): -0.7524171
• Log P: -0.75241286
• 摩尔折射率: 82.1079 cm^3
• 极化性: 32.33779 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.62
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3