2-ethyl-7-[(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)methyl]-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 449505
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)Cc1cc(=O)n2c(n1)sc(n2)CC
• InChI: InChI=1S/C19H22N4O2S/c1-3-17-21-23-18(24)11-15(20-19(23)26-17)12-22-8-6-13-4-5-16(25-2)10-14(13)7-9-22/h4-5,10-11H,3,6-9,12H2,1-2H3
• InChIKey: WXHJQNOOVCVOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-[(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)methyl]-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 2-ethyl-7-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• 别名: 2-ethyl-7-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)methyl]-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.290431
• LogD (pH = 7.4): 2.9059668
• Log P: 3.2317321
• 摩尔折射率: 105.3998 cm^3
• 极化性: 39.6594 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.04
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4