1-{1-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 792781
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)CN2CCC(N3C(=O)CCC3)CC2)c2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c1cccc2)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C19H25N3O3/c23-18-6-3-9-21(18)15-7-10-20(11-8-15)14-19(24)22-12-13-25-17-5-2-1-4-16(17)22/h1-2,4-5,15H,3,6-14H2
• InChIKey: BVKYWUYGYSYCNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.489296
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1619592
• LogD (pH = 7.4): 0.028627466
• Log P: 0.11802796
• 摩尔折射率: 94.5777 cm^3
• 极化性: 36.701054 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.25
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3