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

• ChemBase编号: 835126
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: n1c(csc1CCC)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CCCc1scc(n1)CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H22N2O2S/c1-2-5-17-20-15(12-23-17)11-19-18(21)14-8-9-22-16-7-4-3-6-13(16)10-14/h3-4,6-7,12,14H,2,5,8-11H2,1H3,(H,19,21)
• InChIKey: ZAOMDZMBRHODMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.958019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1162481
• LogD (pH = 7.4): 3.116976
• Log P: 3.1169853
• 摩尔折射率: 90.959 cm^3
• 极化性: 35.34574 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.22
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5