N-(cyclopropylmethyl)-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 331495
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: c12c(OC(CN(C1)CCC(=O)NCC1CC1)C)ccc(c2)C
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cc(C)cc2)NCC1CC1
• InChI: InChI=1S/C18H26N2O2/c1-13-3-6-17-16(9-13)12-20(11-14(2)22-17)8-7-18(21)19-10-15-4-5-15/h3,6,9,14-15H,4-5,7-8,10-12H2,1-2H3,(H,19,21)
• InChIKey: UGFBGNMHEWINIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.86445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38561913
• LogD (pH = 7.4): 1.3764844
• Log P: 2.4277496
• 摩尔折射率: 87.9998 cm^3
• 极化性: 34.29886 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.98
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5