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

• ChemBase编号: 322710
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)CC(=O)N[C@H](C(=O)N)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)N)C(C)C)CN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C17H24ClN3O3/c1-10(2)16(17(19)23)20-15(22)9-21-7-11(3)24-14-5-4-13(18)6-12(14)8-21/h4-6,10-11,16H,7-9H2,1-3H3,(H2,19,23)(H,20,22)/t11?,16-/m0/s1
• InChIKey: ZTDTWNMHPRXNOA-NBFOKTCDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamido]-3-methylbutanamide
• IUPAC传统名: (2S)-2-[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamido]-3-methylbutanamide
• 别名: N~2~-[(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-L-valinamide

理论计算性质

JChem

• Acid pKa: 11.76703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3890911
• LogD (pH = 7.4): 1.6240716
• Log P: 1.628083
• 摩尔折射率: 92.5183 cm^3
• 极化性: 36.368725 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -1.42
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4