7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(1-ethylpiperidine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 376096
• 分子式: C30H41N3O3
• 平均质量: 491.66484
• 单一同位素质量: 491.31479219
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1)C1N(CC)CCCC1
• Canonical SMILES: CCN1CCCCC1C(=O)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C30H41N3O3/c1-2-32-15-7-6-10-28(32)30(34)33-18-19-35-29-12-11-25(20-26(29)22-33)21-31-16-13-27(14-17-31)36-23-24-8-4-3-5-9-24/h3-5,8-9,11-12,20,27-28H,2,6-7,10,13-19,21-23H2,1H3
• InChIKey: TXNCGHOEMBUXCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(1-ethylpiperidine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(1-ethylpiperidine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4050119
• LogD (pH = 7.4): 2.0946703
• Log P: 3.7500255
• 摩尔折射率: 145.0618 cm^3
• 极化性: 56.513054 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 4.64
• LOG S: -3.32
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6