4-ethyl-N-{2-[4-(propan-2-yl)morpholin-2-yl]ethyl}-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 405421
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: c1(c(nns1)CC)C(=O)NCCC1CN(C(C)C)CCO1
• Canonical SMILES: CCc1nnsc1C(=O)NCCC1OCCN(C1)C(C)C
• InChI: InChI=1S/C14H24N4O2S/c1-4-12-13(21-17-16-12)14(19)15-6-5-11-9-18(10(2)3)7-8-20-11/h10-11H,4-9H2,1-3H3,(H,15,19)
• InChIKey: PCGIODRJWNRNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-{2-[4-(propan-2-yl)morpholin-2-yl]ethyl}-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-N-[2-(4-isopropylmorpholin-2-yl)ethyl]-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-ethyl-N-[2-(4-isopropylmorpholin-2-yl)ethyl]-1,2,3-thiadiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.17
• LOG S: -2.48
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 84.1302 cm^3
• 极化性: 31.831757 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.463253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9343323
• LogD (pH = 7.4): 0.78389335
• Log P: 1.293899