3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 421613
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CCC(=O)NCCc1cnccc1
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cccc2)NCCc1cccnc1
• InChI: InChI=1S/C20H25N3O2/c1-16-14-23(15-18-6-2-3-7-19(18)25-16)12-9-20(24)22-11-8-17-5-4-10-21-13-17/h2-7,10,13,16H,8-9,11-12,14-15H2,1H3,(H,22,24)
• InChIKey: REELUDSAEMGFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(3-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.531113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9216272
• LogD (pH = 7.4): 0.9364334
• Log P: 1.9292128
• 摩尔折射率: 98.2273 cm^3
• 极化性: 38.276962 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.87
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6