9-methoxy-4-(1H-pyrrol-2-ylmethyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 566092
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCN(C2)Cc1[nH]ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1[nH]ccc1)c1cccs1
• InChI: InChI=1S/C19H20N2O2S/c1-22-17-11-14(18-5-3-9-24-18)10-15-12-21(7-8-23-19(15)17)13-16-4-2-6-20-16/h2-6,9-11,20H,7-8,12-13H2,1H3
• InChIKey: PZTXCBURWAGOCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-(1H-pyrrol-2-ylmethyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-(1H-pyrrol-2-ylmethyl)-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(1H-pyrrol-2-ylmethyl)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 17.217258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.32516
• LogD (pH = 7.4): 3.492612
• Log P: 3.5765069
• 摩尔折射率: 96.8331 cm^3
• 极化性: 38.592354 Å^3
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.13
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 3