N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 333090
• 分子式: C25H23N3O5
• 平均质量: 445.46722
• 单一同位素质量: 445.16377085
• SMILES: c1(C(=O)N(C(c2cc3c(OCCO3)cc2)C)C)noc(c1)COc1c2ncccc2ccc1
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1nccc2)C(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C25H23N3O5/c1-16(18-8-9-21-23(13-18)31-12-11-30-21)28(2)25(29)20-14-19(33-27-20)15-32-22-7-3-5-17-6-4-10-26-24(17)22/h3-10,13-14,16H,11-12,15H2,1-2H3
• InChIKey: VBYCNRBRWDIXGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3193405
• LogD (pH = 7.4): 3.3202605
• Log P: 3.3202722
• 摩尔折射率: 120.8632 cm^3
• 极化性: 47.30511 Å^3
• 极化表面积: 86.92 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: 7
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.72
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 6