N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(prop-2-en-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 444178
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S1(=O)(=O)CC(N(C(=O)CN2Cc3c(OCC2)cccc3)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H24N2O4S/c1-2-8-20(16-7-11-25(22,23)14-16)18(21)13-19-9-10-24-17-6-4-3-5-15(17)12-19/h2-6,16H,1,7-14H2
• InChIKey: NMSHUGVNWLMRAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(1,1-dioxidotetrahydro-3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14328556
• LogD (pH = 7.4): 0.21418948
• Log P: 0.21517263
• 摩尔折射率: 96.5088 cm^3
• 极化性: 38.327763 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: 1.38
• LOG S: -3.04
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5