3-{[3-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-3-oxopropyl](methyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 653955
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)CC(N(CCC(=O)N2CCc3c(CC2)ccc(c3)OC)C)CC1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)CCN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C19H28N2O4S/c1-20(17-8-12-26(23,24)14-17)9-7-19(22)21-10-5-15-3-4-18(25-2)13-16(15)6-11-21/h3-4,13,17H,5-12,14H2,1-2H3
• InChIKey: YKHKSYBQMMNWBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-3-oxopropyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[3-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)[3-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-3-oxopropyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3544625
• LogD (pH = 7.4): 0.054759093
• Log P: 0.22101021
• 摩尔折射率: 102.0791 cm^3
• 极化性: 40.408524 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.89
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5