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

• ChemBase编号: 656459
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c1(C(=O)Nc2c(C(=O)NCCN3CCOCC3)cccc2)nnsc1
• Canonical SMILES: O=C(c1ccccc1NC(=O)c1csnn1)NCCN1CCOCC1
• InChI: InChI=1S/C16H19N5O3S/c22-15(17-5-6-21-7-9-24-10-8-21)12-3-1-2-4-13(12)18-16(23)14-11-25-20-19-14/h1-4,11H,5-10H2,(H,17,22)(H,18,23)
• InChIKey: WWXNFRDMGNKISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)-1,2,3-thiadiazole-4-carboxamide
• 别名: N-(2-{[(2-morpholin-4-ylethyl)amino]carbonyl}phenyl)-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.2085
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9680125
• LogD (pH = 7.4): 1.5477086
• Log P: 1.564179
• 摩尔折射率: 96.5862 cm^3
• 极化性: 35.356354 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.32
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6