(4R,6S)-4-methyl-6-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}-1,3-diazinane-2-thione

• ChemBase编号: 345171
• 分子式: C26H33N5O2S
• 平均质量: 479.63752
• 单一同位素质量: 479.23549632
• SMILES: N1(C(=O)[C@H]2NC(=S)N[C@@H](C2)C)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H33N5O2S/c1-19-15-23(28-26(34)27-19)25(32)31-13-14-33-24-8-7-20(16-21(24)18-31)17-29-9-11-30(12-10-29)22-5-3-2-4-6-22/h2-8,16,19,23H,9-15,17-18H2,1H3,(H2,27,28,34)/t19-,23+/m1/s1
• InChIKey: NIHRYUCHELAVKG-XXBNENTESA-N

名称和登记号

名称

• IUPAC标准名: (4R,6S)-4-methyl-6-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}-1,3-diazinane-2-thione
• IUPAC传统名: (4R,6S)-4-methyl-6-{7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl}-1,3-diazinane-2-thione
• 别名: (4R*,6S*)-4-methyl-6-{[7-[(4-phenyl-1-piperazinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}tetrahydro-2(1H)-pyrimidinethione

理论计算性质

JChem

• Acid pKa: 14.023093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5270408
• LogD (pH = 7.4): 2.2248404
• Log P: 2.6836603
• 摩尔折射率: 139.8857 cm^3
• 极化性: 53.77461 Å^3
• 极化表面积: 60.08 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: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.5
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 4