4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 557558
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C14H22N4O3S/c1-11-12(22-16-15-11)13(19)18-6-7-21-10-14(20,9-18)8-17-4-2-3-5-17/h20H,2-10H2,1H3
• InChIKey: XMQPBCSQSZDJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5509439
• LogD (pH = 7.4): -1.9341692
• Log P: -0.37683925
• 摩尔折射率: 84.0901 cm^3
• 极化性: 31.788708 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -1.65
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3