N-cyclopropyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 683399
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H22N2O3S/c1-12-2-5-17(25-12)13-8-14-10-21(11-18(23)20-15-3-4-15)6-7-24-19(14)16(22)9-13/h2,5,8-9,15,22H,3-4,6-7,10-11H2,1H3,(H,20,23)
• InChIKey: OVWVUSHNDZYNEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.522599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2403295
• LogD (pH = 7.4): 2.6985066
• Log P: 2.7123966
• 摩尔折射率: 98.1729 cm^3
• 极化性: 38.97308 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.07
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4