9-methoxy-7-(5-methylthiophen-2-yl)-4-(oxolane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 718548
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: N1(C(=O)C2OCCC2)Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCCO1)c1ccc(s1)C
• InChI: InChI=1S/C20H23NO4S/c1-13-5-6-18(26-13)14-10-15-12-21(20(22)16-4-3-8-24-16)7-9-25-19(15)17(11-14)23-2/h5-6,10-11,16H,3-4,7-9,12H2,1-2H3
• InChIKey: YAWJZRSJAQTBQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(5-methylthiophen-2-yl)-4-(oxolane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(5-methylthiophen-2-yl)-4-(oxolane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(5-methyl-2-thienyl)-4-(tetrahydro-2-furanylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.88644
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.168536
• LogD (pH = 7.4): 3.168536
• Log P: 3.168536
• 摩尔折射率: 100.6514 cm^3
• 极化性: 40.05606 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.55
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2