N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 736473
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: s1c(nnc1CCNC(=O)C1Cc2c(OCC1)cccc2)N
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1nnc(s1)N
• InChI: InChI=1S/C15H18N4O2S/c16-15-19-18-13(22-15)5-7-17-14(20)11-6-8-21-12-4-2-1-3-10(12)9-11/h1-4,11H,5-9H2,(H2,16,19)(H,17,20)
• InChIKey: SGFXRZNBPLUBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.101819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.049097
• LogD (pH = 7.4): 1.0491006
• Log P: 1.0491008
• 摩尔折射率: 86.1355 cm^3
• 极化性: 32.06285 Å^3
• 极化表面积: 90.13 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: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.59
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 4