3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 691276
• 分子式: C17H23N3OS2
• 平均质量: 349.51402
• 单一同位素质量: 349.12825437
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)CCc1scnc1C
• InChI: InChI=1S/C17H23N3OS2/c1-14-16(23-13-18-14)5-6-17(21)20-8-3-7-19(9-10-20)12-15-4-2-11-22-15/h2,4,11,13H,3,5-10,12H2,1H3
• InChIKey: KAKPDNFLNPGJJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29042453
• LogD (pH = 7.4): 1.4723792
• Log P: 2.1630085
• 摩尔折射率: 95.7382 cm^3
• 极化性: 36.700428 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.52
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5