N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 553358
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N(Cc1nc2c(o1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C24H23N3O4/c1-27(14-23-25-20-8-4-5-9-22(20)30-23)24(28)21-13-19(31-26-21)15-29-18-11-10-16-6-2-3-7-17(16)12-18/h4-5,8-13H,2-3,6-7,14-15H2,1H3
• InChIKey: JTXGKDHEBKUZTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.10495
• LogD (pH = 7.4): 4.1049504
• Log P: 4.1049504
• 摩尔折射率: 115.04 cm^3
• 极化性: 44.518494 Å^3
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.13
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6