4-(cyclopropylmethyl)-2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 369454
• 分子式: C15H21NO
• 平均质量: 231.33334
• 单一同位素质量: 231.1623143
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)C)CC1CC1
• Canonical SMILES: CC1CN(CC2CC2)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C15H21NO/c1-11-3-6-15-14(7-11)10-16(8-12(2)17-15)9-13-4-5-13/h3,6-7,12-13H,4-5,8-10H2,1-2H3
• InChIKey: NKHICPCQHNNTAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(cyclopropylmethyl)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclopropylmethyl)-2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.13025104
• LogD (pH = 7.4): 1.7537158
• Log P: 3.29602
• 摩尔折射率: 70.4969 cm^3
• 极化性: 27.585873 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.95
• LOG S: -2.73
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2