N-(2-hydroxybutyl)-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 326997
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)CC(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1)O
• InChI: InChI=1S/C20H26N2O3S/c1-3-17(23)9-21-20(24)12-22-10-16-8-14(2)4-5-18(16)25-19(11-22)15-6-7-26-13-15/h4-8,13,17,19,23H,3,9-12H2,1-2H3,(H,21,24)
• InChIKey: SIWHQYMZJCLOOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxybutyl)-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-(2-hydroxybutyl)-2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-(2-hydroxybutyl)-2-[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.736619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7955388
• LogD (pH = 7.4): 2.7591753
• Log P: 2.8072622
• 摩尔折射率: 103.5633 cm^3
• 极化性: 40.20927 Å^3
• 极化表面积: 61.8 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: 3.42
• LOG S: -4.12
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5