3-amino-3-(3,4-dimethoxyphenyl)-1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)propan-1-one

• ChemBase编号: 606166
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C(=O)(N1CCc2c(CC1)ccc(c2)OC)CC(c1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)CC(c1ccc(c(c1)OC)OC)N
• InChI: InChI=1S/C22H28N2O4/c1-26-18-6-4-15-8-10-24(11-9-16(15)12-18)22(25)14-19(23)17-5-7-20(27-2)21(13-17)28-3/h4-7,12-13,19H,8-11,14,23H2,1-3H3
• InChIKey: VOMKIYCGIJEZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-3-(3,4-dimethoxyphenyl)-1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)propan-1-one
• IUPAC传统名: 3-amino-3-(3,4-dimethoxyphenyl)-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
• 别名: 1-(3,4-dimethoxyphenyl)-3-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66789275
• LogD (pH = 7.4): 0.87895876
• Log P: 2.0941958
• 摩尔折射率: 108.668 cm^3
• 极化性: 42.36513 Å^3
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.62
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 6