9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 837065
• 分子式: C22H24N2O3S
• 平均质量: 396.50256
• 单一同位素质量: 396.15076364
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)Cc1c(ccs1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1sccc1C)c1cccc(n1)OC
• InChI: InChI=1S/C22H24N2O3S/c1-15-7-10-28-20(15)14-24-8-9-27-22-17(13-24)11-16(12-19(22)25-2)18-5-4-6-21(23-18)26-3/h4-7,10-12H,8-9,13-14H2,1-3H3
• InChIKey: ZWUOXMWMBXWAAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(6-methoxy-2-pyridinyl)-4-[(3-methyl-2-thienyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5877953
• LogD (pH = 7.4): 4.3103514
• Log P: 4.8307405
• 摩尔折射率: 111.4858 cm^3
• 极化性: 44.256382 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.35
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3