4-[2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-4-carbonyl]morpholine

• ChemBase编号: 423946
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(N1CCOCC1)c1cc(ncc1)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1ccnc(c1)CC1CCOc2c(C1)cccc2)N1CCOCC1
• InChI: InChI=1S/C21H24N2O3/c24-21(23-8-11-25-12-9-23)18-5-7-22-19(15-18)14-16-6-10-26-20-4-2-1-3-17(20)13-16/h1-5,7,15-16H,6,8-14H2
• InChIKey: CPOLWBGHWSNSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-4-carbonyl]morpholine
• IUPAC传统名: 4-[2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-4-carbonyl]morpholine
• 别名: 4-[2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)isonicotinoyl]morpholine

理论计算性质

JChem

• 摩尔折射率: 99.643 cm^3
• 极化性: 38.189857 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3374672
• LogD (pH = 7.4): 2.3456225
• Log P: 2.3457277

Provided by Chembridge

• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.2