N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 379054
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C1(CC1)(C(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC)c1ccccc1
• Canonical SMILES: CCC1CN(CCNC(=O)C2(CC2)c2ccccc2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C24H30N2O3/c1-3-20-17-26(16-18-15-21(28-2)9-10-22(18)29-20)14-13-25-23(27)24(11-12-24)19-7-5-4-6-8-19/h4-10,15,20H,3,11-14,16-17H2,1-2H3,(H,25,27)
• InChIKey: ZYUXRJDEPDRJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-phenylcyclopropane-1-carboxamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.440792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.308207
• LogD (pH = 7.4): 3.7003024
• Log P: 3.8583498
• 摩尔折射率: 113.8897 cm^3
• 极化性: 44.64685 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -4.11
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5