4-(1-methylpiperidin-4-yl)-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 522065
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(Cc2c(OCC1)ccc(c2)CN1CCOCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCOc2c(C1)cc(cc2)CN1CCOCC1
• InChI: InChI=1S/C20H31N3O2/c1-21-6-4-19(5-7-21)23-10-13-25-20-3-2-17(14-18(20)16-23)15-22-8-11-24-12-9-22/h2-3,14,19H,4-13,15-16H2,1H3
• InChIKey: BEKKHYJDGBGYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methylpiperidin-4-yl)-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(1-methylpiperidin-4-yl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1-methyl-4-piperidinyl)-7-(4-morpholinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8446
• LogD (pH = 7.4): -0.5944166
• Log P: 1.3351488
• 摩尔折射率: 102.1632 cm^3
• 极化性: 39.86956 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: 0.72
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 3