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

• ChemBase编号: 353124
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1nc(sc1CCNC(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H19N3O2S/c1-11-18-19-15(22-11)6-8-17-16(20)13-7-9-21-14-5-3-2-4-12(14)10-13/h2-5,13H,6-10H2,1H3,(H,17,20)
• InChIKey: MRIMLAZFCGCRRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(5-methyl-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: 14.913335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3168384
• LogD (pH = 7.4): 1.3168414
• Log P: 1.3168415
• 摩尔折射率: 86.4025 cm^3
• 极化性: 32.669025 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: 1.44
• LOG S: -2.74
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4