N-[2-(azepan-1-yl)-2-phenylethyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide

• ChemBase编号: 582412
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(sc(nc1C)C)CC(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C21H29N3OS/c1-16-20(26-17(2)23-16)14-21(25)22-15-19(18-10-6-5-7-11-18)24-12-8-3-4-9-13-24/h5-7,10-11,19H,3-4,8-9,12-15H2,1-2H3,(H,22,25)
• InChIKey: GSKWCKYXQPMWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• 别名: N-(2-azepan-1-yl-2-phenylethyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.652558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.025042022
• LogD (pH = 7.4): 1.6660709
• Log P: 3.171214
• 摩尔折射率: 107.1541 cm^3
• 极化性: 41.630444 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.57
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6