N-cyclohexyl-4-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 610314
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C1(C(=O)N(Cc2ccncc2)C2CCCCC2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccncc1)C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-24-16-21(27-20-10-6-5-9-19(20)24)22(26)25(18-7-3-2-4-8-18)15-17-11-13-23-14-12-17/h5-6,9-14,18,21H,2-4,7-8,15-16H2,1H3
• InChIKey: HTUNUBOWUFZNLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.437162
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.278899
• LogD (pH = 7.4): 3.386894
• Log P: 3.3885138
• 摩尔折射率: 105.8962 cm^3
• 极化性: 40.844513 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.66
• LOG S: -2.84
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4