N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)oxane-4-carboxamide

• ChemBase编号: 463672
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: C(=O)(N(CC1OCCC1)CCOc1ccccc1)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C19H27NO4/c21-19(16-8-12-22-13-9-16)20(15-18-7-4-11-23-18)10-14-24-17-5-2-1-3-6-17/h1-3,5-6,16,18H,4,7-15H2
• InChIKey: VHKNNOBXHBHFQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)oxane-4-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)oxane-4-carboxamide
• 别名: N-(2-phenoxyethyl)-N-(tetrahydrofuran-2-ylmethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9007076
• LogD (pH = 7.4): 1.9007082
• Log P: 1.9007082
• 摩尔折射率: 91.8169 cm^3
• 极化性: 36.088203 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.78
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7