1-(morpholin-4-yl)-2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 860534
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCOCC1)CN1CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H31N3O3/c25-21(24-10-13-26-14-11-24)17-23-8-6-22(7-9-23)16-18-5-12-27-20-4-2-1-3-19(20)15-18/h1-4,18H,5-17H2
• InChIKey: NLWUYXJWDMLPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]ethanone
• 别名: 4-{[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]acetyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.653041
• LogD (pH = 7.4): 0.11324421
• Log P: 1.128653
• 摩尔折射率: 105.9847 cm^3
• 极化性: 41.319794 Å^3
• 极化表面积: 45.25 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: 2.1
• LOG S: -3.72
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4