methyl (2S)-2-[3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamido]-3-methylbutanoate

• ChemBase编号: 514037
• 分子式: C19H27ClN2O4
• 平均质量: 382.88168
• 单一同位素质量: 382.16593503
• SMILES: c12c(OC(CN(C1)CCC(=O)N[C@H](C(=O)OC)C(C)C)C)ccc(c2)Cl
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)CCN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C19H27ClN2O4/c1-12(2)18(19(24)25-4)21-17(23)7-8-22-10-13(3)26-16-6-5-15(20)9-14(16)11-22/h5-6,9,12-13,18H,7-8,10-11H2,1-4H3,(H,21,23)/t13?,18-/m0/s1
• InChIKey: YZGWBPYFGYIWID-UWBLVGDVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamido]-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-[3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamido]-3-methylbutanoate
• 别名: methyl N-[3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanoyl]-L-valinate

理论计算性质

JChem

• Acid pKa: 11.752562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.882911
• LogD (pH = 7.4): 2.495573
• Log P: 2.8179324
• 摩尔折射率: 100.1646 cm^3
• 极化性: 39.607204 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.71
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5