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

• ChemBase编号: 420859
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N(CCc1scnc1C)C
• InChI: InChI=1S/C18H22N2O2S/c1-13-17(23-12-19-13)7-9-20(2)18(21)15-8-10-22-16-6-4-3-5-14(16)11-15/h3-6,12,15H,7-11H2,1-2H3
• InChIKey: FWWOYNRGINROKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.543163
• LogD (pH = 7.4): 2.543487
• Log P: 2.5434911
• 摩尔折射率: 91.9503 cm^3
• 极化性: 35.345215 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.75
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4