2-ethyl-4-(1H-indol-2-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 685649
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1([nH]c2c(c1)cccc2)CN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(Cc2cc3c([nH]2)cccc3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H24N2O2/c1-3-18-14-23(12-16-11-19(24-2)8-9-21(16)25-18)13-17-10-15-6-4-5-7-20(15)22-17/h4-11,18,22H,3,12-14H2,1-2H3
• InChIKey: DWBLMVMWKKKLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-(1H-indol-2-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-ethyl-4-(1H-indol-2-ylmethyl)-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-ethyl-4-(1H-indol-2-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 15.660408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0933654
• LogD (pH = 7.4): 3.7411304
• Log P: 4.110109
• 摩尔折射率: 100.0775 cm^3
• 极化性: 40.21302 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: 4.86
• LOG S: -3.9
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 2