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

• ChemBase编号: 581626
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: N1(C(=O)C2NCC=C2)Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1C=CCN1)c1ccc(s1)C
• InChI: InChI=1S/C20H22N2O3S/c1-13-5-6-18(26-13)14-10-15-12-22(20(23)16-4-3-7-21-16)8-9-25-19(15)17(11-14)24-2/h3-6,10-11,16,21H,7-9,12H2,1-2H3
• InChIKey: ZRXWLFJBINFTQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29143375
• LogD (pH = 7.4): 1.0784075
• Log P: 2.8010013
• 摩尔折射率: 103.1409 cm^3
• 极化性: 40.644924 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.29
• LOG S: -4.71
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3