N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)morpholine-2-carboxamide

• ChemBase编号: 574621
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: C(=O)(C1OCCNC1)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(C1CNCCO1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C15H20N2O3/c18-15(14-10-16-5-7-20-14)17-9-11-3-4-13-12(8-11)2-1-6-19-13/h3-4,8,14,16H,1-2,5-7,9-10H2,(H,17,18)
• InChIKey: LOZGAKZORIDARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)morpholine-2-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)morpholine-2-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.072028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4471068
• LogD (pH = 7.4): 0.24936673
• Log P: 0.7465531
• 摩尔折射率: 75.3031 cm^3
• 极化性: 29.47567 Å^3
• 极化表面积: 59.59 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: 2
• Log P: 0.35
• LOG S: -2.83
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 3