N-(cyclohex-1-en-1-ylmethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 610938
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C1(Oc2c(N(C1)C)cccc2)C(=O)NCC1=CCCCC1
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCC1=CCCCC1
• InChI: InChI=1S/C17H22N2O2/c1-19-12-16(21-15-10-6-5-9-14(15)19)17(20)18-11-13-7-3-2-4-8-13/h5-7,9-10,16H,2-4,8,11-12H2,1H3,(H,18,20)
• InChIKey: LEPRJTLDSADSRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.51138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6454093
• LogD (pH = 7.4): 2.645424
• Log P: 2.6454241
• 摩尔折射率: 84.0476 cm^3
• 极化性: 31.909765 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.41
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3