4-(cyclopropylmethyl)-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 395286
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(Cc2cc3CN(CC4CC4)CCOc3cc2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1ccc2c(c1)CN(CCO2)CC1CC1
• InChI: InChI=1S/C20H30N2O2/c1-15-10-22(11-16(2)24-15)13-18-5-6-20-19(9-18)14-21(7-8-23-20)12-17-3-4-17/h5-6,9,15-17H,3-4,7-8,10-14H2,1-2H3/t15-,16+
• InChIKey: QHIDEMFCWZEXTB-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(cyclopropylmethyl)-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclopropylmethyl)-7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0977279
• LogD (pH = 7.4): 1.8168889
• Log P: 2.92207
• 摩尔折射率: 97.4917 cm^3
• 极化性: 38.34458 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -1.64
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4