N-[(1-ethylpiperidin-3-yl)methyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 488314
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c12c(cc(C(=O)NCC3CN(CCC3)CC)cc2)OCCN1C
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)c1ccc2c(c1)OCCN2C
• InChI: InChI=1S/C18H27N3O2/c1-3-21-8-4-5-14(13-21)12-19-18(22)15-6-7-16-17(11-15)23-10-9-20(16)2/h6-7,11,14H,3-5,8-10,12-13H2,1-2H3,(H,19,22)
• InChIKey: ZPYFXZRGZKNAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-[(1-ethylpiperidin-3-yl)methyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.318038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5805664
• LogD (pH = 7.4): -0.09675432
• Log P: 1.7121813
• 摩尔折射率: 93.8748 cm^3
• 极化性: 35.30029 Å^3
• 极化表面积: 44.81 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: 1.65
• LOG S: -2.92
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4