4-[5-(methoxymethyl)thiophene-2-carbonyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 565263
• 分子式: C27H31N3O4S
• 平均质量: 493.61774
• 单一同位素质量: 493.20352749
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCC(Oc3cnccc3)CC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C27H31N3O4S/c1-32-19-24-5-7-26(35-24)27(31)30-13-14-33-25-6-4-20(15-21(25)18-30)17-29-11-8-22(9-12-29)34-23-3-2-10-28-16-23/h2-7,10,15-16,22H,8-9,11-14,17-19H2,1H3
• InChIKey: JADFTNGGWDMJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(methoxymethyl)thiophene-2-carbonyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[5-(methoxymethyl)thiophene-2-carbonyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[5-(methoxymethyl)-2-thienyl]carbonyl}-7-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4606707
• LogD (pH = 7.4): 2.2646172
• Log P: 2.9635482
• 摩尔折射率: 136.6477 cm^3
• 极化性: 52.493614 Å^3
• 极化表面积: 64.13 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: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -2.96
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6