N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 449248
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c12c(nsn1)ccc(c2)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H17N3O2S/c22-18(14-7-8-23-17-4-2-1-3-13(17)10-14)19-11-12-5-6-15-16(9-12)21-24-20-15/h1-6,9,14H,7-8,10-11H2,(H,19,22)
• InChIKey: GGANXGVCIQCAPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.747025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2521803
• LogD (pH = 7.4): 3.2521806
• Log P: 3.2521806
• 摩尔折射率: 93.0866 cm^3
• 极化性: 36.58444 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.13
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3