1-{2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 550255
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: O=C(N1CCO[C@H]2[C@H]1CCCC2)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C20H24N2O3/c1-14-12-18(23)15-6-2-3-7-16(15)22(14)13-20(24)21-10-11-25-19-9-5-4-8-17(19)21/h2-3,6-7,12,17,19H,4-5,8-11,13H2,1H3/t17-,19-/m1/s1
• InChIKey: KTZFCGHIWKBPHI-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-{2-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-yl]-2-oxoethyl}-2-methylquinolin-4-one
• 别名: 2-methyl-1-{2-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.967936
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.302295
• LogD (pH = 7.4): 2.3022964
• Log P: 2.3022964
• 摩尔折射率: 97.9307 cm^3
• 极化性: 36.773243 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.22
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2