N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 559617
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C(=O)(N(Cc1occc1)C(CO)CC)c1cc2c(N(CCO2)C)cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc2c(c1)OCCN2C)Cc1ccco1)CO
• InChI: InChI=1S/C19H24N2O4/c1-3-15(13-22)21(12-16-5-4-9-24-16)19(23)14-6-7-17-18(11-14)25-10-8-20(17)2/h4-7,9,11,15,22H,3,8,10,12-13H2,1-2H3
• InChIKey: WOITVWIBQBANJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0837982
• LogD (pH = 7.4): 2.083801
• Log P: 2.083801
• 摩尔折射率: 96.0912 cm^3
• 极化性: 36.077557 Å^3
• 极化表面积: 66.15 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.19
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6