methyl (3S)-3-amino-4-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-oxobutanoate

• ChemBase编号: 785318
• 分子式: C19H22N2O5S
• 平均质量: 390.45338
• 单一同位素质量: 390.12494281
• SMILES: N1(C(=O)[C@H](CC(=O)OC)N)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: COC(=O)C[C@@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)N
• InChI: InChI=1S/C19H22N2O5S/c1-11-3-4-16(27-11)12-7-13-10-21(5-6-26-18(13)15(22)8-12)19(24)14(20)9-17(23)25-2/h3-4,7-8,14,22H,5-6,9-10,20H2,1-2H3/t14-/m0/s1
• InChIKey: PQEUAWNAFISMOZ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-3-amino-4-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-oxobutanoate
• IUPAC传统名: methyl (3S)-3-amino-4-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-oxobutanoate
• 别名: methyl (3S)-3-amino-4-[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 9.52529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24236166
• LogD (pH = 7.4): 1.3687221
• Log P: 1.7277261
• 摩尔折射率: 101.0875 cm^3
• 极化性: 40.492508 Å^3
• 极化表面积: 102.09 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: 6
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.3
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 5