4-(1-ethylpiperidine-2-carbonyl)-7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 472845
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1Cc2c(CC1)cccc2)C1N(CC)CCCC1
• Canonical SMILES: CCN1CCCCC1C(=O)N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H35N3O2/c1-2-29-13-6-5-9-25(29)27(31)30-15-16-32-26-11-10-21(17-24(26)20-30)18-28-14-12-22-7-3-4-8-23(22)19-28/h3-4,7-8,10-11,17,25H,2,5-6,9,12-16,18-20H2,1H3
• InChIKey: VGXJEKVECLZGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethylpiperidine-2-carbonyl)-7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(1-ethylpiperidine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-4-[(1-ethyl-2-piperidinyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.82404566
• LogD (pH = 7.4): 2.659267
• Log P: 3.828728
• 摩尔折射率: 129.8959 cm^3
• 极化性: 50.22534 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.9
• LOG S: -2.57
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3