2-(1,3-benzoxazol-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

• ChemBase编号: 437938
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(nc2c(o1)cccc2)CC(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(Cc1nc2c(o1)cccc2)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H19N3O2S/c22-16(11-17-20-12-5-1-3-7-14(12)23-17)19-10-9-18-21-13-6-2-4-8-15(13)24-18/h1,3,5,7H,2,4,6,8-11H2,(H,19,22)
• InChIKey: KZGDVEQYKGSWMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-benzoxazol-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(1,3-benzoxazol-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• 别名: 2-(1,3-benzoxazol-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.044637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9031456
• LogD (pH = 7.4): 2.9039366
• Log P: 2.9039466
• 摩尔折射率: 91.0707 cm^3
• 极化性: 36.24321 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.74
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5