3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-{[1-(morpholin-4-yl)cycloheptyl]methyl}urea

• ChemBase编号: 843226
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: n1c(NC(=O)NCC2(N3CCOCC3)CCCCCC2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C16H27N5O2S/c1-13-18-15(24-20-13)19-14(22)17-12-16(6-4-2-3-5-7-16)21-8-10-23-11-9-21/h2-12H2,1H3,(H2,17,18,19,20,22)
• InChIKey: NUEVIZGPQYIXBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-{[1-(morpholin-4-yl)cycloheptyl]methyl}urea
• IUPAC传统名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-{[1-(morpholin-4-yl)cycloheptyl]methyl}urea
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-[(1-morpholin-4-ylcycloheptyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.2770605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3683003
• LogD (pH = 7.4): 1.9832312
• Log P: 2.3057058
• 摩尔折射率: 96.2122 cm^3
• 极化性: 36.114407 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.48
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4