2-(methylamino)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 586739
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(nc(sc1)NC)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CNc1scc(n1)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O2S/c1-17-16-19-13(10-22-16)15(20)18-9-11-6-7-21-14-5-3-2-4-12(14)8-11/h2-5,10-11H,6-9H2,1H3,(H,17,19)(H,18,20)
• InChIKey: NYQGOTCFJYEAAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: 2-(methylamino)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.690116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4406972
• LogD (pH = 7.4): 2.440705
• Log P: 2.440705
• 摩尔折射率: 87.7084 cm^3
• 极化性: 32.698257 Å^3
• 极化表面积: 63.25 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: 2
• Log P: 1.98
• LOG S: -3.21
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4