N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 508864
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(noc2c1CCCC2)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1noc2c1CCCC2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C18H20N2O3/c21-18(17-14-7-3-4-8-15(14)23-20-17)19-11-16-13-6-2-1-5-12(13)9-10-22-16/h1-2,5-6,16H,3-4,7-11H2,(H,19,21)
• InChIKey: QLGOCLNUAVOFEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.469347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7914588
• LogD (pH = 7.4): 2.7914557
• Log P: 2.7914588
• 摩尔折射率: 87.2527 cm^3
• 极化性: 32.496338 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.44
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3