8-chloro-4-(cyclopropylmethyl)-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 580577
• 分子式: C15H20ClNO
• 平均质量: 265.7784
• 单一同位素质量: 265.12334195
• SMILES: N1(Cc2c(OC(C1)CC)cc(cc2)Cl)CC1CC1
• Canonical SMILES: CCC1CN(CC2CC2)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C15H20ClNO/c1-2-14-10-17(8-11-3-4-11)9-12-5-6-13(16)7-15(12)18-14/h5-7,11,14H,2-4,8-10H2,1H3
• InChIKey: IRDVYOYIAZMYNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-4-(cyclopropylmethyl)-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 8-chloro-4-(cyclopropylmethyl)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 8-chloro-4-(cyclopropylmethyl)-2-ethyl-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): 1.4469271
• LogD (pH = 7.4): 3.2105072
• Log P: 3.9091659
• 摩尔折射率: 74.7845 cm^3
• 极化性: 29.506327 Å^3
• 极化表面积: 12.47 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: 2
• 质子供体: 0
• Log P: 4.83
• LOG S: -3.15
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2