2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 353950
• 分子式: C14H16N4O3S2
• 平均质量: 352.43184
• 单一同位素质量: 352.06638239
• SMILES: s1c(nnc1N)SCC(=O)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C14H16N4O3S2/c15-13-16-17-14(23-13)22-8-12(20)18-3-4-21-11-2-1-9(7-19)5-10(11)6-18/h1-2,5,19H,3-4,6-8H2,(H2,15,16)
• InChIKey: XTACBWSUYAZCJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: (4-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.340512
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3510675
• LogD (pH = 7.4): 0.3510691
• Log P: 0.35106918
• 摩尔折射率: 91.5656 cm^3
• 极化性: 33.974346 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.53
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 4