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

• ChemBase编号: 681966
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1nc(sc1CNC(=O)C1Cc2c(OCC1)cccc2)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O2S/c1-2-14-18-19-15(22-14)10-17-16(20)12-7-8-21-13-6-4-3-5-11(13)9-12/h3-6,12H,2,7-10H2,1H3,(H,17,20)
• InChIKey: FXNRSQOBODZTLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.964354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7803627
• LogD (pH = 7.4): 1.7803636
• Log P: 1.7803646
• 摩尔折射率: 86.33 cm^3
• 极化性: 32.669537 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 1.81
• LOG S: -3.06
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4