N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 512077
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(Oc2c(N(C1)C)cccc2)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C21H24N2O3/c1-23-13-20(26-18-9-4-3-8-17(18)23)21(24)22-12-16-10-14-6-5-7-15(14)11-19(16)25-2/h3-4,8-11,20H,5-7,12-13H2,1-2H3,(H,22,24)
• InChIKey: UXAZTSJPGKKGHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.83271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4332392
• LogD (pH = 7.4): 3.4332535
• Log P: 3.433254
• 摩尔折射率: 101.4866 cm^3
• 极化性: 38.579285 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.2
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4