9-methoxy-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 723452
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCN(C2)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCOc2c(C1)cc(cc2OC)c1cccs1
• InChI: InChI=1S/C21H23N3O3S/c1-25-14-20-22-10-15(11-23-20)12-24-5-6-27-21-17(13-24)8-16(9-18(21)26-2)19-4-3-7-28-19/h3-4,7-11H,5-6,12-14H2,1-2H3
• InChIKey: DXHOSCKBNHKCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9144968
• LogD (pH = 7.4): 2.6857796
• Log P: 2.713866
• 摩尔折射率: 109.9389 cm^3
• 极化性: 43.454136 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.69
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 6