3-(4-methyl-1,3-thiazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

• ChemBase编号: 446348
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: n1c(c(sc1)CCC(=O)NCC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H22N2O2S/c1-13-17(23-12-20-13)6-7-18(21)19-11-14-8-9-22-16-5-3-2-4-15(16)10-14/h2-5,12,14H,6-11H2,1H3,(H,19,21)
• InChIKey: ATJGGGXSXDXDOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.373895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.586037
• LogD (pH = 7.4): 2.586366
• Log P: 2.5863702
• 摩尔折射率: 91.5953 cm^3
• 极化性: 35.345287 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: 2.52
• LOG S: -3.76
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5