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

• ChemBase编号: 473634
• 分子式: C19H21NO
• 平均质量: 279.37614
• 单一同位素质量: 279.1623143
• SMILES: N1(Cc2c(OC(C1)c1ccccc1)cccc2)CC1CC1
• Canonical SMILES: c1ccc(cc1)C1CN(CC2CC2)Cc2c(O1)cccc2
• InChI: InChI=1S/C19H21NO/c1-2-6-16(7-3-1)19-14-20(12-15-10-11-15)13-17-8-4-5-9-18(17)21-19/h1-9,15,19H,10-14H2
• InChIKey: VIKDLBDNQGDXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(cyclopropylmethyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclopropylmethyl)-2-phenyl-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): 0.94771385
• LogD (pH = 7.4): 2.5396032
• Log P: 4.150264
• 摩尔折射率: 85.3197 cm^3
• 极化性: 33.600246 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: 4.47
• LOG S: -3.89
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3