N-({1-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 655312
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)CN2CC(=CCC2)CNC(=O)C)c2c(OCC1)cccc2
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)CC(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C18H23N3O3/c1-14(22)19-11-15-5-4-8-20(12-15)13-18(23)21-9-10-24-17-7-3-2-6-16(17)21/h2-3,5-7H,4,8-13H2,1H3,(H,19,22)
• InChIKey: PDVQFBQHGKDEBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-({1-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.347801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0755339
• LogD (pH = 7.4): -0.09423764
• Log P: -0.04376861
• 摩尔折射率: 92.2227 cm^3
• 极化性: 35.342365 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.12
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4