1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 366676
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H28N2O3/c1-2-8-20(16-23)9-5-10-22(15-20)19(24)14-21-11-12-25-18-7-4-3-6-17(18)13-21/h2-4,6-7,23H,1,5,8-16H2
• InChIKey: MFNNMAZMYOMUSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethanone
• 别名: [3-allyl-1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.06069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59235775
• LogD (pH = 7.4): 1.5537637
• Log P: 1.6015571
• 摩尔折射率: 98.8276 cm^3
• 极化性: 38.43738 Å^3
• 极化表面积: 53.01 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: 2.57
• LOG S: -3.91
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5