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

• ChemBase编号: 581696
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: n1c(scc1C)CCCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCCc1scc(n1)C
• InChI: InChI=1S/C18H22N2O2S/c1-13-12-23-17(20-13)7-4-9-19-18(21)15-8-10-22-16-6-3-2-5-14(16)11-15/h2-3,5-6,12,15H,4,7-11H2,1H3,(H,19,21)
• InChIKey: PLOIJWNCOQTNKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.330207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4972475
• LogD (pH = 7.4): 2.497551
• Log P: 2.4975548
• 摩尔折射率: 91.1855 cm^3
• 极化性: 35.34564 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: 3.19
• LOG S: -4.33
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5