N-cyclooctyl-2-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}acetamide

• ChemBase编号: 795382
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(c(nns1)C)CN(CC(=O)NC1CCCCCCC1)C
• Canonical SMILES: CN(Cc1snnc1C)CC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C15H26N4OS/c1-12-14(21-18-17-12)10-19(2)11-15(20)16-13-8-6-4-3-5-7-9-13/h13H,3-11H2,1-2H3,(H,16,20)
• InChIKey: NKDKZGLERGYFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}acetamide
• IUPAC传统名: N-cyclooctyl-2-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}acetamide
• 别名: N-cyclooctyl-2-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.97418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9525855
• LogD (pH = 7.4): 2.3421924
• Log P: 2.3503144
• 摩尔折射率: 86.294 cm^3
• 极化性: 33.1334 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.46
• LOG S: -3.56
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5