N-{2-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}acetamide

• ChemBase编号: 863020
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C(=O)CNC(=O)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CNC(=O)C)c1ccc(s1)C
• InChI: InChI=1S/C19H22N2O4S/c1-12-4-5-17(26-12)14-8-15-11-21(18(23)10-20-13(2)22)6-7-25-19(15)16(9-14)24-3/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,22)
• InChIKey: QASBXYBWAXYKHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.820201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6196204
• LogD (pH = 7.4): 1.619619
• Log P: 1.6196204
• 摩尔折射率: 99.7152 cm^3
• 极化性: 39.46812 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.16
• LOG S: -3.77
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4