1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-(morpholin-4-yl)butan-1-one

• ChemBase编号: 756703
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(N1CCc2c(CC1)ccc(c2)OC)C(N1CCOCC1)CC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)C(N1CCOCC1)CC
• InChI: InChI=1S/C19H28N2O3/c1-3-18(20-10-12-24-13-11-20)19(22)21-8-6-15-4-5-17(23-2)14-16(15)7-9-21/h4-5,14,18H,3,6-13H2,1-2H3
• InChIKey: SUDAEFQTKZDJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(morpholin-4-yl)butan-1-one
• 别名: 7-methoxy-3-(2-morpholin-4-ylbutanoyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.212066
• LogD (pH = 7.4): 2.0433779
• Log P: 2.0767
• 摩尔折射率: 94.9211 cm^3
• 极化性: 36.90939 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.05
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4