(2S)-2-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamido]-3-phenylpropanamide

• ChemBase编号: 392278
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CC(=O)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)N)Cc1ccccc1)CN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O3/c1-15-12-24(13-17-9-5-6-10-19(17)27-15)14-20(25)23-18(21(22)26)11-16-7-3-2-4-8-16/h2-10,15,18H,11-14H2,1H3,(H2,22,26)(H,23,25)/t15?,18-/m0/s1
• InChIKey: XDOLYPXJTLLHFR-PKHIMPSTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamido]-3-phenylpropanamide
• IUPAC传统名: (2S)-2-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamido]-3-phenylpropanamide
• 别名: N-[(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 12.481324
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0287412
• LogD (pH = 7.4): 1.7672988
• Log P: 1.7928694
• 摩尔折射率: 103.3369 cm^3
• 极化性: 40.38269 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -1.78
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6