methyl({4-[(1-methyl-1H-indol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 550735
• 分子式: C28H32N4O
• 平均质量: 440.57988
• 单一同位素质量: 440.25761166
• SMILES: c1(cn(c2c1cccc2)C)CN1Cc2c(OCC1)ccc(c2)CN(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)CN(CCO2)Cc1cn(c2c1cccc2)C)CCc1ccccn1
• InChI: InChI=1S/C28H32N4O/c1-30(14-12-25-7-5-6-13-29-25)18-22-10-11-28-23(17-22)20-32(15-16-33-28)21-24-19-31(2)27-9-4-3-8-26(24)27/h3-11,13,17,19H,12,14-16,18,20-21H2,1-2H3
• InChIKey: RYDJDWXCCWEYHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4-[(1-methyl-1H-indol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({4-[(1-methylindol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-({4-[(1-methyl-1H-indol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-2-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1793392
• LogD (pH = 7.4): 2.244381
• Log P: 4.3990397
• 摩尔折射率: 134.8663 cm^3
• 极化性: 53.325375 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.47
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7