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

• ChemBase编号: 522820
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1)[C@H]([C@H](OC)C)N
• Canonical SMILES: CO[C@@H]([C@@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)N)C
• InChI: InChI=1S/C19H24N2O4S/c1-11-4-5-16(26-11)13-8-14-10-21(19(23)17(20)12(2)24-3)6-7-25-18(14)15(22)9-13/h4-5,8-9,12,17,22H,6-7,10,20H2,1-3H3/t12-,17+/m1/s1
• InChIKey: LUCIJDPFPSERSK-PXAZEXFGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.52942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0034456102
• LogD (pH = 7.4): 1.6851633
• Log P: 2.0971563
• 摩尔折射率: 100.9967 cm^3
• 极化性: 40.39888 Å^3
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.11
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 4