N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 431123
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(nsnc1)C(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(c1cnsn1)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C20H20N4O2S/c25-20(17-12-22-27-23-17)21-10-11-24-13-16-8-4-5-9-18(16)26-19(14-24)15-6-2-1-3-7-15/h1-9,12,19H,10-11,13-14H2,(H,21,25)
• InChIKey: KREHKFRGUMKOOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
• 别名: N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.532879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3716456
• LogD (pH = 7.4): 2.8244276
• Log P: 3.0140257
• 摩尔折射率: 105.846 cm^3
• 极化性: 39.987206 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.36
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5