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

• ChemBase编号: 596978
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: N1(C(=O)c2ccncc2)Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccncc1)c1ccc(s1)C
• InChI: InChI=1S/C21H20N2O3S/c1-14-3-4-19(27-14)16-11-17-13-23(21(24)15-5-7-22-8-6-15)9-10-26-20(17)18(12-16)25-2/h3-8,11-12H,9-10,13H2,1-2H3
• InChIKey: OZKWRONZKWOKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(5-methylthiophen-2-yl)-4-(pyridine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(5-methylthiophen-2-yl)-4-(pyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-isonicotinoyl-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: 0
• LogD (pH = 5.5): 3.3586223
• LogD (pH = 7.4): 3.3613706
• Log P: 3.3614056
• 摩尔折射率: 105.4253 cm^3
• 极化性: 41.200516 Å^3
• 极化表面积: 51.66 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: 4.04
• LOG S: -4.77
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2