N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 692505
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(CNC(=O)CN2Cc3c(OCC2)cccc3)cccn1)N(C)C
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCc1cccnc1N(C)C
• InChI: InChI=1S/C19H24N4O2/c1-22(2)19-15(7-5-9-20-19)12-21-18(24)14-23-10-11-25-17-8-4-3-6-16(17)13-23/h3-9H,10-14H2,1-2H3,(H,21,24)
• InChIKey: RTXJXXVIXKSCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-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-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{[2-(dimethylamino)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.108678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14376582
• LogD (pH = 7.4): 1.632861
• Log P: 1.6894652
• 摩尔折射率: 99.0962 cm^3
• 极化性: 37.570354 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.51
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4