N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 595190
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)noc2c1CCCC2
• Canonical SMILES: COCC(N(C(=O)c1noc2c1CCCC2)C)c1ccccn1
• InChI: InChI=1S/C17H21N3O3/c1-20(14(11-22-2)13-8-5-6-10-18-13)17(21)16-12-7-3-4-9-15(12)23-19-16/h5-6,8,10,14H,3-4,7,9,11H2,1-2H3
• InChIKey: SUFSCBOEWVOFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.97889
• LogD (pH = 7.4): 1.9910774
• Log P: 1.9912353
• 摩尔折射率: 86.2358 cm^3
• 极化性: 32.42243 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -0.53
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5