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

• ChemBase编号: 511234
• 分子式: C14H19NO
• 平均质量: 217.30676
• 单一同位素质量: 217.14666423
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CC1CC1
• Canonical SMILES: CC1CN(CC2CC2)Cc2c(O1)cccc2
• InChI: InChI=1S/C14H19NO/c1-11-8-15(9-12-6-7-12)10-13-4-2-3-5-14(13)16-11/h2-5,11-12H,6-10H2,1H3
• InChIKey: ZMQVHKVCFAOIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclopropylmethyl)-2-methyl-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): -0.37495503
• LogD (pH = 7.4): 1.2548442
• Log P: 2.7825987
• 摩尔折射率: 65.4557 cm^3
• 极化性: 25.820192 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: 3.45
• LOG S: -2.13
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2