1-[4-(1H-indol-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol

• ChemBase编号: 353565
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c1(c[nH]c2c1cccc2)CN1Cc2cc(C(C(C)C)O)ccc2OCC1
• Canonical SMILES: CC(C(c1ccc2c(c1)CN(CCO2)Cc1c[nH]c2c1cccc2)O)C
• InChI: InChI=1S/C22H26N2O2/c1-15(2)22(25)16-7-8-21-17(11-16)13-24(9-10-26-21)14-18-12-23-20-6-4-3-5-19(18)20/h3-8,11-12,15,22-23,25H,9-10,13-14H2,1-2H3
• InChIKey: YFPRNWDRBWOCJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-indol-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol
• IUPAC传统名: 1-[4-(1H-indol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol
• 别名: 1-[4-(1H-indol-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-methyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.221367
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5914397
• LogD (pH = 7.4): 3.3384993
• Log P: 3.945402
• 摩尔折射率: 105.0243 cm^3
• 极化性: 41.99471 Å^3
• 极化表面积: 48.49 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: 2
• Log P: 3.92
• LOG S: -3.7
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 3