N-[(2S)-1-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-oxopropan-2-yl]acetamide

• ChemBase编号: 390630
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)[C@@H](NC(=O)C)C)Cc2c(OC(C1)C)ccc(c2)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CC(C)Oc2c(C1)cc(C)cc2)C
• InChI: InChI=1S/C16H22N2O3/c1-10-5-6-15-14(7-10)9-18(8-11(2)21-15)16(20)12(3)17-13(4)19/h5-7,11-12H,8-9H2,1-4H3,(H,17,19)/t11?,12-/m0/s1
• InChIKey: BHWSQCPLULMDSO-KIYNQFGBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-oxopropan-2-yl]acetamide
• 别名: N-[(1S)-2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-methyl-2-oxoethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.853637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.205818
• LogD (pH = 7.4): 1.2058167
• Log P: 1.2058182
• 摩尔折射率: 80.1235 cm^3
• 极化性: 31.03626 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.62
• LOG S: -1.97
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2