1-[2-(azepan-1-yl)-2-phenylethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 724498
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1c(NC(=O)NCC(N2CCCCCC2)c2ccccc2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C18H25N5OS/c1-14-20-18(25-22-14)21-17(24)19-13-16(15-9-5-4-6-10-15)23-11-7-2-3-8-12-23/h4-6,9-10,16H,2-3,7-8,11-13H2,1H3,(H2,19,20,21,22,24)
• InChIKey: URESHVFGTLGJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(azepan-1-yl)-2-phenylethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 1-[2-(azepan-1-yl)-2-phenylethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-(2-azepan-1-yl-2-phenylethyl)-N'-(3-methyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.288962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5853164
• LogD (pH = 7.4): 2.3232863
• Log P: 3.4787774
• 摩尔折射率: 102.6587 cm^3
• 极化性: 38.321724 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 3.96
• LOG S: -5.21
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5