4-(1H-indol-2-ylmethyl)-9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 506818
• 分子式: C26H26N2O2S
• 平均质量: 430.56184
• 单一同位素质量: 430.17149908
• SMILES: c12c(c(cc(c1)c1ccc(SC)cc1)OC)OCCN(C2)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: CSc1ccc(cc1)c1cc2CN(CCOc2c(c1)OC)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H26N2O2S/c1-29-25-15-20(18-7-9-23(31-2)10-8-18)13-21-16-28(11-12-30-26(21)25)17-22-14-19-5-3-4-6-24(19)27-22/h3-10,13-15,27H,11-12,16-17H2,1-2H3
• InChIKey: XLTGSJKFBWVROI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-2-ylmethyl)-9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(1H-indol-2-ylmethyl)-9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1H-indol-2-ylmethyl)-9-methoxy-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 15.660413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7281873
• LogD (pH = 7.4): 5.2274084
• Log P: 5.446454
• 摩尔折射率: 129.0298 cm^3
• 极化性: 52.439674 Å^3
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.88
• LOG S: -6.14
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 3